7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

C37H46ClN3O2 — CID 53252998

IUPAC7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILESCOc1cc2c(cc1OC)CC(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)CC1)C2
InChIInChI=1S/C37H46ClN3O2/c1-23-13-25-18-29(14-23)36-33(19-25)40-32-22-30(38)5-6-31(32)37(36)39-9-4-10-41-11-7-24(8-12-41)15-26-16-27-20-34(42-2)35(43-3)21-28(27)17-26/h5-6,13,20-22,24-26,29H,4,7-12,14-19H2,1-3H3,(H,39,40)
InChIKeyCAXDNLYPWQWWCX-UHFFFAOYSA-N
MW600.25 g/mol
LogP8.22
Rot. Bonds9

About 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (PubChem CID 53252998) has the molecular formula C37H46ClN3O2 and a molecular weight of 600.25 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
PubChem CID53252998
Molecular FormulaC37H46ClN3O2
Molecular Weight600.25 g/mol
Exact Mass599.33
IUPAC Name7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILESCOc1cc2c(cc1OC)CC(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)CC1)C2
InChIInChI=1S/C37H46ClN3O2/c1-23-13-25-18-29(14-23)36-33(19-25)40-32-22-30(38)5-6-31(32)37(36)39-9-4-10-41-11-7-24(8-12-41)15-26-16-27-20-34(42-2)35(43-3)21-28(27)17-26/h5-6,13,20-22,24-26,29H,4,7-12,14-19H2,1-3H3,(H,39,40)
InChIKeyCAXDNLYPWQWWCX-UHFFFAOYSA-N
XLogP8.22
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.25
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The IUPAC name of 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (CID 53252998) is 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-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 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The canonical SMILES for 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is COc1cc2c(cc1OC)CC(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)CC1)C2.
What is the InChIKey of 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The InChIKey is CAXDNLYPWQWWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN3O2/c1-23-13-25-18-29(14-23)36-33(19-25)40-32-22-30(38)5-6-31(32)37(36)39-9-4-10-41-11-7-24(8-12-41)15-26-16-27-20-34(42-2)35(43-3)21-28(27)17-26/h5-6,13,20-22,24-26,29H,4,7-12,14-19H2,1-3H3,(H,39,40).
What are the key properties of 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-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 600.25 g/mol, XLogP of 8.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-methyl-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 53252998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).