N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine

C25H34ClN3 — CID 134148510

IUPACN'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine
SMILESCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCN)c3[C@H](C1)C2
InChIInChI=1S/C25H34ClN3/c1-17-12-18-14-19(13-17)24-23(15-18)29-22-16-20(26)8-9-21(22)25(24)28-11-7-5-3-2-4-6-10-27/h8-9,12,16,18-19H,2-7,10-11,13-15,27H2,1H3,(H,28,29)/t18-,19+/m0/s1
InChIKeyXNJOICNXXFHKKE-RBUKOAKNSA-N
MW412.02 g/mol
LogP6.60
Rot. Bonds9

About N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine

N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine (PubChem CID 134148510) has the molecular formula C25H34ClN3 and a molecular weight of 412.02 g/mol. Its IUPAC name is N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine.

Molecular Properties

Compound NameN'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine
PubChem CID134148510
Molecular FormulaC25H34ClN3
Molecular Weight412.02 g/mol
Exact Mass411.24
IUPAC NameN'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine
SMILESCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCN)c3[C@H](C1)C2
InChIInChI=1S/C25H34ClN3/c1-17-12-18-14-19(13-17)24-23(15-18)29-22-16-20(26)8-9-21(22)25(24)28-11-7-5-3-2-4-6-10-27/h8-9,12,16,18-19H,2-7,10-11,13-15,27H2,1H3,(H,28,29)/t18-,19+/m0/s1
InChIKeyXNJOICNXXFHKKE-RBUKOAKNSA-N
XLogP6.60
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.02
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine?
The IUPAC name of N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine (CID 134148510) is N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine.
What is the SMILES notation for N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine?
The canonical SMILES for N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine is CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCN)c3[C@H](C1)C2.
What is the InChIKey of N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine?
The InChIKey is XNJOICNXXFHKKE-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H34ClN3/c1-17-12-18-14-19(13-17)24-23(15-18)29-22-16-20(26)8-9-21(22)25(24)28-11-7-5-3-2-4-6-10-27/h8-9,12,16,18-19H,2-7,10-11,13-15,27H2,1H3,(H,28,29)/t18-,19+/m0/s1.
What are the key properties of N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine?
N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine has a molecular weight of 412.02 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]octane-1,8-diamine is sourced from PubChem (CID 134148510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).