(3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C29H37ClN6O — CID 10864277

IUPAC(3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C29H37ClN6O/c30-24-7-8-25-26(9-12-32-27(25)20-24)31-10-3-13-35-15-17-36(18-16-35)14-4-11-33-29(37)28-19-22-5-1-2-6-23(22)21-34-28/h1-2,5-9,12,20,28,34H,3-4,10-11,13-19,21H2,(H,31,32)(H,33,37)/t28-/m1/s1
InChIKeyVYTWXUSAJLSXIO-MUUNZHRXSA-N
MW521.11 g/mol
LogP3.53
Rot. Bonds10

About (3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 10864277) has the molecular formula C29H37ClN6O and a molecular weight of 521.11 g/mol. Its IUPAC name is (3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID10864277
Molecular FormulaC29H37ClN6O
Molecular Weight521.11 g/mol
Exact Mass520.27
IUPAC Name(3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C29H37ClN6O/c30-24-7-8-25-26(9-12-32-27(25)20-24)31-10-3-13-35-15-17-36(18-16-35)14-4-11-33-29(37)28-19-22-5-1-2-6-23(22)21-34-28/h1-2,5-9,12,20,28,34H,3-4,10-11,13-19,21H2,(H,31,32)(H,33,37)/t28-/m1/s1
InChIKeyVYTWXUSAJLSXIO-MUUNZHRXSA-N
XLogP3.53
TPSA72.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.11
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 10864277) is (3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is VYTWXUSAJLSXIO-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H37ClN6O/c30-24-7-8-25-26(9-12-32-27(25)20-24)31-10-3-13-35-15-17-36(18-16-35)14-4-11-33-29(37)28-19-22-5-1-2-6-23(22)21-34-28/h1-2,5-9,12,20,28,34H,3-4,10-11,13-19,21H2,(H,31,32)(H,33,37)/t28-/m1/s1.
What are the key properties of (3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 521.11 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 10864277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).