3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C28H28N4O4 — CID 21216884

IUPAC3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c4c(c5c6cc(OC)ccc6n(CCCN(C)C)c35)C(=O)N(C)C4=O)c2c1
InChIInChI=1S/C28H28N4O4/c1-30(2)11-6-12-32-20-10-8-16(36-5)14-18(20)22-24-23(27(33)31(3)28(24)34)21-17-13-15(35-4)7-9-19(17)29-25(21)26(22)32/h7-10,13-14,29H,6,11-12H2,1-5H3
InChIKeyXYPGUDSXPPBKJJ-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.62
Rot. Bonds6

About 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 21216884) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID21216884
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c4c(c5c6cc(OC)ccc6n(CCCN(C)C)c35)C(=O)N(C)C4=O)c2c1
InChIInChI=1S/C28H28N4O4/c1-30(2)11-6-12-32-20-10-8-16(36-5)14-18(20)22-24-23(27(33)31(3)28(24)34)21-17-13-15(35-4)7-9-19(17)29-25(21)26(22)32/h7-10,13-14,29H,6,11-12H2,1-5H3
InChIKeyXYPGUDSXPPBKJJ-UHFFFAOYSA-N
XLogP4.62
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

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Related Compounds

Go 6983
CID 3499
9-Hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo(3,4-C)carbazole-1,3(2H,6H)-dione
CID 10364585
GW296115X
CID 5482344
Cep-9722
CID 24780387
3-[3-(Dimethylamino)-2-hydroxypropyl]-7-methoxy-23-methyl-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 3500
3-{7-Methoxy-23-methyl-12,14-dioxo-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(9),5,7,11(15),17,19,21-nonaen-3-yl}propanenitrile
CID 476293
Indolocarbazole deriv. 3b
CID 5327849
Indolocarbazole deriv. 3c
CID 5327850
Indolocarbazole deriv. 3e
CID 5327852
Indolocarbazole deriv. 3f
CID 5327853
3-{19-Methoxy-23-methyl-12,14-dioxo-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(9),5,7,11(15),17,19,21-nonaen-3-yl}propanenitrile
CID 5327859
Indolocarbazole deriv. 3n
CID 5327860

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 21216884) is 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is COc1ccc2[nH]c3c(c4c(c5c6cc(OC)ccc6n(CCCN(C)C)c35)C(=O)N(C)C4=O)c2c1.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is XYPGUDSXPPBKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-30(2)11-6-12-32-20-10-8-16(36-5)14-18(20)22-24-23(27(33)31(3)28(24)34)21-17-13-15(35-4)7-9-19(17)29-25(21)26(22)32/h7-10,13-14,29H,6,11-12H2,1-5H3.
What are the key properties of 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 484.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 21216884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).