N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide

C24H32N2O4 — CID 11361947

IUPACN-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide
SMILESCOc1ccc2cc(C(=O)NC(C)(C)C)c(=O)n3c2c1OCCC1(CCCC1)CC3
InChIInChI=1S/C24H32N2O4/c1-23(2,3)25-21(27)17-15-16-7-8-18(29-4)20-19(16)26(22(17)28)13-11-24(12-14-30-20)9-5-6-10-24/h7-8,15H,5-6,9-14H2,1-4H3,(H,25,27)
InChIKeyJVCMPIFCUIXWOU-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.27
Rot. Bonds2

About N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide

N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide (PubChem CID 11361947) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide
PubChem CID11361947
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC NameN-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide
SMILESCOc1ccc2cc(C(=O)NC(C)(C)C)c(=O)n3c2c1OCCC1(CCCC1)CC3
InChIInChI=1S/C24H32N2O4/c1-23(2,3)25-21(27)17-15-16-7-8-18(29-4)20-19(16)26(22(17)28)13-11-24(12-14-30-20)9-5-6-10-24/h7-8,15H,5-6,9-14H2,1-4H3,(H,25,27)
InChIKeyJVCMPIFCUIXWOU-UHFFFAOYSA-N
XLogP4.27
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide?
The IUPAC name of N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide (CID 11361947) is N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide.
What is the SMILES notation for N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide?
The canonical SMILES for N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide is COc1ccc2cc(C(=O)NC(C)(C)C)c(=O)n3c2c1OCCC1(CCCC1)CC3.
What is the InChIKey of N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide?
The InChIKey is JVCMPIFCUIXWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-23(2,3)25-21(27)17-15-16-7-8-18(29-4)20-19(16)26(22(17)28)13-11-24(12-14-30-20)9-5-6-10-24/h7-8,15H,5-6,9-14H2,1-4H3,(H,25,27).
What are the key properties of N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide?
N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide is sourced from PubChem (CID 11361947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).