N,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride

C31H41ClN6O — CID 127024899

IUPACN,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride
SMILESCN(C)CCCO/N=C1\c2ccccc2-c2nc3c(CN4CCC(N5CCCCC5)CC4)cccc3nc21.Cl
InChIInChI=1S/C31H40N6O.ClH/c1-35(2)16-9-21-38-34-30-26-12-5-4-11-25(26)29-31(30)32-27-13-8-10-23(28(27)33-29)22-36-19-14-24(15-20-36)37-17-6-3-7-18-37;/h4-5,8,10-13,24H,3,6-7,9,14-22H2,1-2H3;1H/b34-30+;
InChIKeyLTQQWBVQZVKYDZ-HNTAQFSESA-N
MW549.16 g/mol
LogP5.20
Rot. Bonds8

About N,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride

N,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride (PubChem CID 127024899) has the molecular formula C31H41ClN6O and a molecular weight of 549.16 g/mol. Its IUPAC name is N,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride
PubChem CID127024899
Molecular FormulaC31H41ClN6O
Molecular Weight549.16 g/mol
Exact Mass548.30
IUPAC NameN,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride
SMILESCN(C)CCCO/N=C1\c2ccccc2-c2nc3c(CN4CCC(N5CCCCC5)CC4)cccc3nc21.Cl
InChIInChI=1S/C31H40N6O.ClH/c1-35(2)16-9-21-38-34-30-26-12-5-4-11-25(26)29-31(30)32-27-13-8-10-23(28(27)33-29)22-36-19-14-24(15-20-36)37-17-6-3-7-18-37;/h4-5,8,10-13,24H,3,6-7,9,14-22H2,1-2H3;1H/b34-30+;
InChIKeyLTQQWBVQZVKYDZ-HNTAQFSESA-N
XLogP5.20
TPSA57.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.16
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride?
The IUPAC name of N,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride (CID 127024899) is N,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride?
The canonical SMILES for N,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride is CN(C)CCCO/N=C1\c2ccccc2-c2nc3c(CN4CCC(N5CCCCC5)CC4)cccc3nc21.Cl.
What is the InChIKey of N,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride?
The InChIKey is LTQQWBVQZVKYDZ-HNTAQFSESA-N. The full InChI is InChI=1S/C31H40N6O.ClH/c1-35(2)16-9-21-38-34-30-26-12-5-4-11-25(26)29-31(30)32-27-13-8-10-23(28(27)33-29)22-36-19-14-24(15-20-36)37-17-6-3-7-18-37;/h4-5,8,10-13,24H,3,6-7,9,14-22H2,1-2H3;1H/b34-30+;.
What are the key properties of N,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride?
N,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride has a molecular weight of 549.16 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(E)-[6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indeno[1,2-b]quinoxalin-11-ylidene]amino]oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 127024899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).