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

C25H36N2O3 — CID 153371253

IUPAC3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
SMILESCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C(=O)NN3CCCCC3)CC21
InChIInChI=1S/C25H36N2O3/c1-24(2,3)17-14-20(28)22-18-13-16(23(29)26-27-11-7-6-8-12-27)9-10-19(18)25(4,5)30-21(22)15-17/h9,14-15,18-19,28H,6-8,10-13H2,1-5H3,(H,26,29)
InChIKeySDGZKMXIMUMVOD-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.80
Rot. Bonds2

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

3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide (PubChem CID 153371253) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
PubChem CID153371253
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
SMILESCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C(=O)NN3CCCCC3)CC21
InChIInChI=1S/C25H36N2O3/c1-24(2,3)17-14-20(28)22-18-13-16(23(29)26-27-11-7-6-8-12-27)9-10-19(18)25(4,5)30-21(22)15-17/h9,14-15,18-19,28H,6-8,10-13H2,1-5H3,(H,26,29)
InChIKeySDGZKMXIMUMVOD-UHFFFAOYSA-N
XLogP4.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
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,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 153371277
(10aR)-3-tert-butyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143174069
(6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 159527689
methyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate
CID 15000089
3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid
CID 158367496
(6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 44593427
6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 69411821
(4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one
CID 158219175
2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid
CID 121283193
(6aR,10aR)-3-[2-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 24863255

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?
The IUPAC name of 3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide (CID 153371253) is 3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?
The canonical SMILES for 3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide is CC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C(=O)NN3CCCCC3)CC21.
What is the InChIKey of 3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?
The InChIKey is SDGZKMXIMUMVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-24(2,3)17-14-20(28)22-18-13-16(23(29)26-27-11-7-6-8-12-27)9-10-19(18)25(4,5)30-21(22)15-17/h9,14-15,18-19,28H,6-8,10-13H2,1-5H3,(H,26,29).
What are the key properties of 3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?
3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide has a molecular weight of 412.57 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide is sourced from PubChem (CID 153371253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).