N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide

C31H47N7O — CID 135233337

IUPACN-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide
SMILESCC(C)N1CCN(CN(c2ccccc2)C2CC=C(c3ccc(NCC(C)(C)C)c(N(C)N=O)n3)CC2)CC1
InChIInChI=1S/C31H47N7O/c1-24(2)37-20-18-36(19-21-37)23-38(26-10-8-7-9-11-26)27-14-12-25(13-15-27)28-16-17-29(32-22-31(3,4)5)30(33-28)35(6)34-39/h7-12,16-17,24,27,32H,13-15,18-23H2,1-6H3
InChIKeyIVNDERTXUMHQMK-UHFFFAOYSA-N
MW533.77 g/mol
LogP6.08
Rot. Bonds10

About N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide

N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide (PubChem CID 135233337) has the molecular formula C31H47N7O and a molecular weight of 533.77 g/mol. Its IUPAC name is N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide.

Molecular Properties

Compound NameN-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide
PubChem CID135233337
Molecular FormulaC31H47N7O
Molecular Weight533.77 g/mol
Exact Mass533.38
IUPAC NameN-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide
SMILESCC(C)N1CCN(CN(c2ccccc2)C2CC=C(c3ccc(NCC(C)(C)C)c(N(C)N=O)n3)CC2)CC1
InChIInChI=1S/C31H47N7O/c1-24(2)37-20-18-36(19-21-37)23-38(26-10-8-7-9-11-26)27-14-12-25(13-15-27)28-16-17-29(32-22-31(3,4)5)30(33-28)35(6)34-39/h7-12,16-17,24,27,32H,13-15,18-23H2,1-6H3
InChIKeyIVNDERTXUMHQMK-UHFFFAOYSA-N
XLogP6.08
TPSA67.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.77
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide?
The IUPAC name of N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide (CID 135233337) is N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide.
What is the SMILES notation for N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide?
The canonical SMILES for N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide is CC(C)N1CCN(CN(c2ccccc2)C2CC=C(c3ccc(NCC(C)(C)C)c(N(C)N=O)n3)CC2)CC1.
What is the InChIKey of N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide?
The InChIKey is IVNDERTXUMHQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N7O/c1-24(2)37-20-18-36(19-21-37)23-38(26-10-8-7-9-11-26)27-14-12-25(13-15-27)28-16-17-29(32-22-31(3,4)5)30(33-28)35(6)34-39/h7-12,16-17,24,27,32H,13-15,18-23H2,1-6H3.
What are the key properties of N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide?
N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide has a molecular weight of 533.77 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide is sourced from PubChem (CID 135233337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).