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]undecane-1,11-diamine

C28H40ClN3 — CID 134135640

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]undecane-1,11-diamine
SMILESCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCCN)c3[C@H](C1)C2
InChIInChI=1S/C28H40ClN3/c1-20-15-21-17-22(16-20)27-26(18-21)32-25-19-23(29)11-12-24(25)28(27)31-14-10-8-6-4-2-3-5-7-9-13-30/h11-12,15,19,21-22H,2-10,13-14,16-18,30H2,1H3,(H,31,32)/t21-,22+/m0/s1
InChIKeyXPLFBCRUPSAFDM-FCHUYYIVSA-N
MW454.10 g/mol
LogP7.77
Rot. Bonds12

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]undecane-1,11-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]undecane-1,11-diamine (PubChem CID 134135640) has the molecular formula C28H40ClN3 and a molecular weight of 454.10 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]undecane-1,11-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]undecane-1,11-diamine
PubChem CID134135640
Molecular FormulaC28H40ClN3
Molecular Weight454.10 g/mol
Exact Mass453.29
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]undecane-1,11-diamine
SMILESCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCCN)c3[C@H](C1)C2
InChIInChI=1S/C28H40ClN3/c1-20-15-21-17-22(16-20)27-26(18-21)32-25-19-23(29)11-12-24(25)28(27)31-14-10-8-6-4-2-3-5-7-9-13-30/h11-12,15,19,21-22H,2-10,13-14,16-18,30H2,1H3,(H,31,32)/t21-,22+/m0/s1
InChIKeyXPLFBCRUPSAFDM-FCHUYYIVSA-N
XLogP7.77
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.10
LogP ≤ 57.77
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]undecane-1,11-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]undecane-1,11-diamine (CID 134135640) 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]undecane-1,11-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]undecane-1,11-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]undecane-1,11-diamine is CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCCN)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]undecane-1,11-diamine?
The InChIKey is XPLFBCRUPSAFDM-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H40ClN3/c1-20-15-21-17-22(16-20)27-26(18-21)32-25-19-23(29)11-12-24(25)28(27)31-14-10-8-6-4-2-3-5-7-9-13-30/h11-12,15,19,21-22H,2-10,13-14,16-18,30H2,1H3,(H,31,32)/t21-,22+/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]undecane-1,11-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]undecane-1,11-diamine has a molecular weight of 454.10 g/mol, XLogP of 7.77, 12 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]undecane-1,11-diamine is sourced from PubChem (CID 134135640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).