(3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol

C22H33NO — CID 177144216

IUPAC(3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(CNC4CC4)C[C@H](O)[C@@H]3CC[C@@]2(C)CC1
InChIInChI=1S/C22H33NO/c1-14(2)17-8-10-22(3)11-9-18-19(21(17)22)7-4-15(12-20(18)24)13-23-16-5-6-16/h4,7,14,16,18,20,23-24H,5-6,8-13H2,1-3H3/t18-,20+,22-/m1/s1
InChIKeyLLHOJKHFWYCARI-KAGYGMCKSA-N
MW327.51 g/mol
LogP4.52
Rot. Bonds4

About (3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol

(3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (PubChem CID 177144216) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.

Molecular Properties

Compound Name(3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
PubChem CID177144216
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(CNC4CC4)C[C@H](O)[C@@H]3CC[C@@]2(C)CC1
InChIInChI=1S/C22H33NO/c1-14(2)17-8-10-22(3)11-9-18-19(21(17)22)7-4-15(12-20(18)24)13-23-16-5-6-16/h4,7,14,16,18,20,23-24H,5-6,8-13H2,1-3H3/t18-,20+,22-/m1/s1
InChIKeyLLHOJKHFWYCARI-KAGYGMCKSA-N
XLogP4.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol with MolForge

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Related Compounds

(6E)-5,5-dimethyl-6-[(2Z)-1-(methylamino)penta-2,4-dien-2-yl]tetracyclo[8.7.0.01,13.02,10]heptadeca-6,12-dien-15-ol
CID 155175620
4a,5-dimethyl-2,3,5,5a,6,6a-hexahydro-1H-cyclopropa[f]indol-2-ol
CID 163606195
3-[1-[[2-(3-Bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol
CID 167055476
(3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144134
2-amino-N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]propanamide
CID 177144148
8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144168
(3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144198
8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144250
CID 143524709
CID 143524709

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The IUPAC name of (3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (CID 177144216) is (3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.
What is the SMILES notation for (3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The canonical SMILES for (3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is CC(C)C1=C2C3=CC=C(CNC4CC4)C[C@H](O)[C@@H]3CC[C@@]2(C)CC1.
What is the InChIKey of (3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The InChIKey is LLHOJKHFWYCARI-KAGYGMCKSA-N. The full InChI is InChI=1S/C22H33NO/c1-14(2)17-8-10-22(3)11-9-18-19(21(17)22)7-4-15(12-20(18)24)13-23-16-5-6-16/h4,7,14,16,18,20,23-24H,5-6,8-13H2,1-3H3/t18-,20+,22-/m1/s1.
What are the key properties of (3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
(3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol has a molecular weight of 327.51 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is sourced from PubChem (CID 177144216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).