N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide

C27H39N3O3 — CID 143766328

IUPACN-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide
SMILESCN(CCCC(=O)NC1CC1)C(=O)C1=CC=C2C(C1)C1=C(CCC(C3CCOCC3)C1)N2C
InChIInChI=1S/C27H39N3O3/c1-29(13-3-4-26(31)28-21-7-8-21)27(32)20-6-10-25-23(17-20)22-16-19(5-9-24(22)30(25)2)18-11-14-33-15-12-18/h6,10,18-19,21,23H,3-5,7-9,11-17H2,1-2H3,(H,28,31)
InChIKeyYENPHVPKVMAPPU-UHFFFAOYSA-N
MW453.63 g/mol
LogP3.76
Rot. Bonds7

About N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide

N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide (PubChem CID 143766328) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide
PubChem CID143766328
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC NameN-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide
SMILESCN(CCCC(=O)NC1CC1)C(=O)C1=CC=C2C(C1)C1=C(CCC(C3CCOCC3)C1)N2C
InChIInChI=1S/C27H39N3O3/c1-29(13-3-4-26(31)28-21-7-8-21)27(32)20-6-10-25-23(17-20)22-16-19(5-9-24(22)30(25)2)18-11-14-33-15-12-18/h6,10,18-19,21,23H,3-5,7-9,11-17H2,1-2H3,(H,28,31)
InChIKeyYENPHVPKVMAPPU-UHFFFAOYSA-N
XLogP3.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide?
The IUPAC name of N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide (CID 143766328) is N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide.
What is the SMILES notation for N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide?
The canonical SMILES for N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide is CN(CCCC(=O)NC1CC1)C(=O)C1=CC=C2C(C1)C1=C(CCC(C3CCOCC3)C1)N2C.
What is the InChIKey of N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide?
The InChIKey is YENPHVPKVMAPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-29(13-3-4-26(31)28-21-7-8-21)27(32)20-6-10-25-23(17-20)22-16-19(5-9-24(22)30(25)2)18-11-14-33-15-12-18/h6,10,18-19,21,23H,3-5,7-9,11-17H2,1-2H3,(H,28,31).
What are the key properties of N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide?
N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide has a molecular weight of 453.63 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-4,4a,5,6,7,8-hexahydrocarbazole-3-carboxamide is sourced from PubChem (CID 143766328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).