(1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

C24H30ClN3O — CID 134157206

IUPAC(1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILESCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCN4CCOCC4)c3[C@H](C1)C2
InChIInChI=1S/C24H30ClN3O/c1-16-11-17-13-18(12-16)23-22(14-17)27-21-15-19(25)3-4-20(21)24(23)26-5-2-6-28-7-9-29-10-8-28/h3-4,11,15,17-18H,2,5-10,12-14H2,1H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyMOFQYKGYNLGXPQ-ZWKOTPCHSA-N
MW411.98 g/mol
LogP5.02
Rot. Bonds5

About (1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

(1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (PubChem CID 134157206) has the molecular formula C24H30ClN3O and a molecular weight of 411.98 g/mol. Its IUPAC name is (1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.

Molecular Properties

Compound Name(1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
PubChem CID134157206
Molecular FormulaC24H30ClN3O
Molecular Weight411.98 g/mol
Exact Mass411.21
IUPAC Name(1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILESCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCN4CCOCC4)c3[C@H](C1)C2
InChIInChI=1S/C24H30ClN3O/c1-16-11-17-13-18(12-16)23-22(14-17)27-21-15-19(25)3-4-20(21)24(23)26-5-2-6-28-7-9-29-10-8-28/h3-4,11,15,17-18H,2,5-10,12-14H2,1H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyMOFQYKGYNLGXPQ-ZWKOTPCHSA-N
XLogP5.02
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The IUPAC name of (1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (CID 134157206) is (1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.
What is the SMILES notation for (1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The canonical SMILES for (1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCN4CCOCC4)c3[C@H](C1)C2.
What is the InChIKey of (1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The InChIKey is MOFQYKGYNLGXPQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H30ClN3O/c1-16-11-17-13-18(12-16)23-22(14-17)27-21-15-19(25)3-4-20(21)24(23)26-5-2-6-28-7-9-29-10-8-28/h3-4,11,15,17-18H,2,5-10,12-14H2,1H3,(H,26,27)/t17-,18+/m0/s1.
What are the key properties of (1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
(1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine has a molecular weight of 411.98 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S)-7-chloro-15-methyl-N-(3-morpholin-4-ylpropyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is sourced from PubChem (CID 134157206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).