13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

C54H48N8O5 — CID 137393268

IUPAC13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESCCn1c2cc(-c3ccc4c(c3)[nH]c3c4c4c(c5c6ccccc6n(CC)c35)C(=O)N(CCN3CCOCC3)C4=O)ccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(CCN(C)C)C3=O
InChIInChI=1S/C54H48N8O5/c1-5-59-37-14-10-8-12-33(37)41-45-44(52(64)62(54(45)66)22-20-58-23-25-67-26-24-58)40-32-17-15-29(27-36(32)56-48(40)49(41)59)30-16-18-34-38(28-30)60(6-2)50-42(34)46-43(51(63)61(53(46)65)21-19-57(3)4)39-31-11-7-9-13-35(31)55-47(39)50/h7-18,27-28,55-56H,5-6,19-26H2,1-4H3
InChIKeyPXJKZOPBXYMGFR-UHFFFAOYSA-N
MW889.03 g/mol
LogP8.96
Rot. Bonds9

About 13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 137393268) has the molecular formula C54H48N8O5 and a molecular weight of 889.03 g/mol. Its IUPAC name is 13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
PubChem CID137393268
Molecular FormulaC54H48N8O5
Molecular Weight889.03 g/mol
Exact Mass888.37
IUPAC Name13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESCCn1c2cc(-c3ccc4c(c3)[nH]c3c4c4c(c5c6ccccc6n(CC)c35)C(=O)N(CCN3CCOCC3)C4=O)ccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(CCN(C)C)C3=O
InChIInChI=1S/C54H48N8O5/c1-5-59-37-14-10-8-12-33(37)41-45-44(52(64)62(54(45)66)22-20-58-23-25-67-26-24-58)40-32-17-15-29(27-36(32)56-48(40)49(41)59)30-16-18-34-38(28-30)60(6-2)50-42(34)46-43(51(63)61(53(46)65)21-19-57(3)4)39-31-11-7-9-13-35(31)55-47(39)50/h7-18,27-28,55-56H,5-6,19-26H2,1-4H3
InChIKeyPXJKZOPBXYMGFR-UHFFFAOYSA-N
XLogP8.96
TPSA131.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.03
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione with MolForge

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Related Compounds

Indolocarbazole deriv. 4g
CID 489122
Bisindolyl deriv. 16
CID 5327728
Indolocarbazole deriv. 3d
CID 5327851
Indolocarbazole deriv. 3h
CID 5327855
23-[3-(Dimethylamino)-2-hydroxypropyl]-3-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one
CID 5327856
Indolocarbazole deriv. 3k
CID 5327858
Indolocarbazole deriv. 3p
CID 5327862
1,4,14-Triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione
CID 5330635
24-Propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
CID 5330659
1,4,14-Triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione
CID 5330664
1,4,14-Triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
CID 5330665
1,4,14-Triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione
CID 5330666

Frequently Asked Questions

What is the IUPAC name of 13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (CID 137393268) is 13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is CCn1c2cc(-c3ccc4c(c3)[nH]c3c4c4c(c5c6ccccc6n(CC)c35)C(=O)N(CCN3CCOCC3)C4=O)ccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(CCN(C)C)C3=O.
What is the InChIKey of 13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is PXJKZOPBXYMGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N8O5/c1-5-59-37-14-10-8-12-33(37)41-45-44(52(64)62(54(45)66)22-20-58-23-25-67-26-24-58)40-32-17-15-29(27-36(32)56-48(40)49(41)59)30-16-18-34-38(28-30)60(6-2)50-42(34)46-43(51(63)61(53(46)65)21-19-57(3)4)39-31-11-7-9-13-35(31)55-47(39)50/h7-18,27-28,55-56H,5-6,19-26H2,1-4H3.
What are the key properties of 13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 889.03 g/mol, XLogP of 8.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(dimethylamino)ethyl]-3-ethyl-6-[23-ethyl-13-(2-morpholin-4-ylethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-6-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 137393268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).