N,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide

C25H35N3O3 — CID 25197227

IUPACN,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCNC(=O)CCCN(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIInChI=1S/C25H35N3O3/c1-26-24(29)5-4-12-27(2)25(30)19-7-9-23-21(16-19)20-15-18(6-8-22(20)28(23)3)17-10-13-31-14-11-17/h7,9,16-18H,4-6,8,10-15H2,1-3H3,(H,26,29)
InChIKeyLYYAOAAEQUTERQ-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.31
Rot. Bonds6

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

N,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 25197227) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is N,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID25197227
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC NameN,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCNC(=O)CCCN(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIInChI=1S/C25H35N3O3/c1-26-24(29)5-4-12-27(2)25(30)19-7-9-23-21(16-19)20-15-18(6-8-22(20)28(23)3)17-10-13-31-14-11-17/h7,9,16-18H,4-6,8,10-15H2,1-3H3,(H,26,29)
InChIKeyLYYAOAAEQUTERQ-UHFFFAOYSA-N
XLogP3.31
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 25197227) is N,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for N,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CNC(=O)CCCN(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1.
What is the InChIKey of N,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is LYYAOAAEQUTERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-26-24(29)5-4-12-27(2)25(30)19-7-9-23-21(16-19)20-15-18(6-8-22(20)28(23)3)17-10-13-31-14-11-17/h7,9,16-18H,4-6,8,10-15H2,1-3H3,(H,26,29).
What are the key properties of N,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
N,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 425.57 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,9-dimethyl-N-[4-(methylamino)-4-oxobutyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 25197227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).