3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

C27H26N4O4 — CID 5330771

IUPAC3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCOc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCNCCO)c2c1)C(=O)NC4=O
InChIInChI=1S/C27H26N4O4/c1-30-12-8-15-4-6-18-21(24(15)30)23-22(26(33)29-27(23)34)20-17-7-5-16(35-2)14-19(17)31(25(18)20)11-3-9-28-10-13-32/h4-8,12,14,28,32H,3,9-11,13H2,1-2H3,(H,29,33,34)
InChIKeyXCSNYNNJQSXDKR-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.30
Rot. Bonds7

About 3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (PubChem CID 5330771) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
PubChem CID5330771
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCOc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCNCCO)c2c1)C(=O)NC4=O
InChIInChI=1S/C27H26N4O4/c1-30-12-8-15-4-6-18-21(24(15)30)23-22(26(33)29-27(23)34)20-17-7-5-16(35-2)14-19(17)31(25(18)20)11-3-9-28-10-13-32/h4-8,12,14,28,32H,3,9-11,13H2,1-2H3,(H,29,33,34)
InChIKeyXCSNYNNJQSXDKR-UHFFFAOYSA-N
XLogP3.30
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione with MolForge

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Related Compounds

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
9-Hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo(3,4-C)carbazole-1,3(2H,6H)-dione
CID 10364585
Cep-6331
CID 9823787
Cep-5104
CID 23378546
23-[3-(Dimethylamino)-2-hydroxypropyl]-19-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one
CID 44370409
3,4-bis(6-methoxy-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5330715
3-(3-Hydroxypropyl)-20-methoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
CID 24971433
20-(Cyclopentyloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
CID 24971435
3-(6-methoxy-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327685
Indolocarbazole deriv. 3j
CID 5327857
23-[3-(Dimethylamino)-2-hydroxypropyl]-7-methoxy-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-nonaene-12,14-dione
CID 5327863
12,13-Dihydro-2,10-dimethoxy-5H-Indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
CID 5330716

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The IUPAC name of 3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (CID 5330771) is 3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.
What is the SMILES notation for 3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The canonical SMILES for 3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCNCCO)c2c1)C(=O)NC4=O.
What is the InChIKey of 3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The InChIKey is XCSNYNNJQSXDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-30-12-8-15-4-6-18-21(24(15)30)23-22(26(33)29-27(23)34)20-17-7-5-16(35-2)14-19(17)31(25(18)20)11-3-9-28-10-13-32/h4-8,12,14,28,32H,3,9-11,13H2,1-2H3,(H,29,33,34).
What are the key properties of 3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione has a molecular weight of 470.53 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyethylamino)propyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is sourced from PubChem (CID 5330771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).