N-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride

C29H30ClN5O — CID 175299332

IUPACN-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride
SMILESCl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)c6ccccc6)c5)cc24)CCCC3)C1
InChIInChI=1S/C29H29N5O.ClH/c30-22-13-15-34(18-22)28-23-8-4-5-9-25(23)32-26-11-10-20(16-24(26)28)21-12-14-31-27(17-21)33-29(35)19-6-2-1-3-7-19;/h1-3,6-7,10-12,14,16-17,22H,4-5,8-9,13,15,18,30H2,(H,31,33,35);1H/t22-;/m0./s1
InChIKeyREVJMVCNFKSCAQ-FTBISJDPSA-N
MW500.05 g/mol
LogP5.39
Rot. Bonds4

About N-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride

N-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride (PubChem CID 175299332) has the molecular formula C29H30ClN5O and a molecular weight of 500.05 g/mol. Its IUPAC name is N-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride
PubChem CID175299332
Molecular FormulaC29H30ClN5O
Molecular Weight500.05 g/mol
Exact Mass499.21
IUPAC NameN-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride
SMILESCl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)c6ccccc6)c5)cc24)CCCC3)C1
InChIInChI=1S/C29H29N5O.ClH/c30-22-13-15-34(18-22)28-23-8-4-5-9-25(23)32-26-11-10-20(16-24(26)28)21-12-14-31-27(17-21)33-29(35)19-6-2-1-3-7-19;/h1-3,6-7,10-12,14,16-17,22H,4-5,8-9,13,15,18,30H2,(H,31,33,35);1H/t22-;/m0./s1
InChIKeyREVJMVCNFKSCAQ-FTBISJDPSA-N
XLogP5.39
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.05
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride?
The IUPAC name of N-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride (CID 175299332) is N-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride.
What is the SMILES notation for N-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride?
The canonical SMILES for N-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride is Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)c6ccccc6)c5)cc24)CCCC3)C1.
What is the InChIKey of N-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride?
The InChIKey is REVJMVCNFKSCAQ-FTBISJDPSA-N. The full InChI is InChI=1S/C29H29N5O.ClH/c30-22-13-15-34(18-22)28-23-8-4-5-9-25(23)32-26-11-10-20(16-24(26)28)21-12-14-31-27(17-21)33-29(35)19-6-2-1-3-7-19;/h1-3,6-7,10-12,14,16-17,22H,4-5,8-9,13,15,18,30H2,(H,31,33,35);1H/t22-;/m0./s1.
What are the key properties of N-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride?
N-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride has a molecular weight of 500.05 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-[(3S)-3-aminopyrrolidin-1-yl]-5,6,7,8-tetrahydroacridin-2-yl]-2-pyridinyl]benzamide;hydrochloride is sourced from PubChem (CID 175299332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).