7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole

C29H37N3O — CID 118489680

IUPAC7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
SMILESCc1cc(C)c2c(c1)c1c(n2CC(C)(OCC2CCC2)c2cccnc2)CCN2CCCC12
InChIInChI=1S/C29H37N3O/c1-20-15-21(2)28-24(16-20)27-25-10-6-13-31(25)14-11-26(27)32(28)19-29(3,23-9-5-12-30-17-23)33-18-22-7-4-8-22/h5,9,12,15-17,22,25H,4,6-8,10-11,13-14,18-19H2,1-3H3
InChIKeyQNJINHBCLWTEFT-UHFFFAOYSA-N
MW443.64 g/mol
LogP6.08
Rot. Bonds6

About 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole

7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole (PubChem CID 118489680) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole.

Molecular Properties

Compound Name7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
PubChem CID118489680
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC Name7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
SMILESCc1cc(C)c2c(c1)c1c(n2CC(C)(OCC2CCC2)c2cccnc2)CCN2CCCC12
InChIInChI=1S/C29H37N3O/c1-20-15-21(2)28-24(16-20)27-25-10-6-13-31(25)14-11-26(27)32(28)19-29(3,23-9-5-12-30-17-23)33-18-22-7-4-8-22/h5,9,12,15-17,22,25H,4,6-8,10-11,13-14,18-19H2,1-3H3
InChIKeyQNJINHBCLWTEFT-UHFFFAOYSA-N
XLogP6.08
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The IUPAC name of 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole (CID 118489680) is 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole.
What is the SMILES notation for 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The canonical SMILES for 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole is Cc1cc(C)c2c(c1)c1c(n2CC(C)(OCC2CCC2)c2cccnc2)CCN2CCCC12.
What is the InChIKey of 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The InChIKey is QNJINHBCLWTEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/c1-20-15-21(2)28-24(16-20)27-25-10-6-13-31(25)14-11-26(27)32(28)19-29(3,23-9-5-12-30-17-23)33-18-22-7-4-8-22/h5,9,12,15-17,22,25H,4,6-8,10-11,13-14,18-19H2,1-3H3.
What are the key properties of 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole has a molecular weight of 443.64 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole is sourced from PubChem (CID 118489680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).