3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide

C25H35NO3 — CID 153371154

IUPAC3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
SMILESCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C(=O)NC3CCCC3)CC21
InChIInChI=1S/C25H35NO3/c1-24(2,3)16-13-20(27)22-18-12-15(23(28)26-17-8-6-7-9-17)10-11-19(18)25(4,5)29-21(22)14-16/h10,13-14,17-19,27H,6-9,11-12H2,1-5H3,(H,26,28)
InChIKeyKLFVMRPWHGFDSS-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.34
Rot. Bonds2

About 3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide

3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide (PubChem CID 153371154) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
PubChem CID153371154
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
SMILESCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C(=O)NC3CCCC3)CC21
InChIInChI=1S/C25H35NO3/c1-24(2,3)16-13-20(27)22-18-12-15(23(28)26-17-8-6-7-9-17)10-11-19(18)25(4,5)29-21(22)14-16/h10,13-14,17-19,27H,6-9,11-12H2,1-5H3,(H,26,28)
InChIKeyKLFVMRPWHGFDSS-UHFFFAOYSA-N
XLogP5.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 166741004
3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 153371253
(6aR,10aR)-N-(1,3-dihydroxypropan-2-yl)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 158367498
(6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 153371254
1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone
CID 158692436
3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10237231
6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-6-methyl-N-piperidin-1-ylheptanamide
CID 10766696
(6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 163715550
[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate
CID 15433415
[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate
CID 10576770
(3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate
CID 153371306
[3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 156733804

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?
The IUPAC name of 3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide (CID 153371154) is 3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?
The canonical SMILES for 3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide is CC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C(=O)NC3CCCC3)CC21.
What is the InChIKey of 3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?
The InChIKey is KLFVMRPWHGFDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-24(2,3)16-13-20(27)22-18-12-15(23(28)26-17-8-6-7-9-17)10-11-19(18)25(4,5)29-21(22)14-16/h10,13-14,17-19,27H,6-9,11-12H2,1-5H3,(H,26,28).
What are the key properties of 3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?
3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide has a molecular weight of 397.56 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide is sourced from PubChem (CID 153371154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).