N-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide

C26H31N7O3 — CID 58534694

IUPACN-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
SMILESCC(C)OCCCNC(=O)c1cc(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2ccccc2n1
InChIInChI=1S/C26H31N7O3/c1-17(2)35-12-6-10-27-26(34)21-13-22(19-8-3-4-9-20(19)32-21)36-14-18-7-5-11-33(18)25-23-24(29-15-28-23)30-16-31-25/h3-4,8-9,13,15-18H,5-7,10-12,14H2,1-2H3,(H,27,34)(H,28,29,30,31)/t18-/m1/s1
InChIKeyXSVIHDWOFIVBNL-GOSISDBHSA-N
MW489.58 g/mol
LogP3.49
Rot. Bonds10

About N-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide

N-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide (PubChem CID 58534694) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
PubChem CID58534694
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC NameN-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
SMILESCC(C)OCCCNC(=O)c1cc(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2ccccc2n1
InChIInChI=1S/C26H31N7O3/c1-17(2)35-12-6-10-27-26(34)21-13-22(19-8-3-4-9-20(19)32-21)36-14-18-7-5-11-33(18)25-23-24(29-15-28-23)30-16-31-25/h3-4,8-9,13,15-18H,5-7,10-12,14H2,1-2H3,(H,27,34)(H,28,29,30,31)/t18-/m1/s1
InChIKeyXSVIHDWOFIVBNL-GOSISDBHSA-N
XLogP3.49
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The IUPAC name of N-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide (CID 58534694) is N-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide.
What is the SMILES notation for N-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The canonical SMILES for N-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide is CC(C)OCCCNC(=O)c1cc(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2ccccc2n1.
What is the InChIKey of N-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The InChIKey is XSVIHDWOFIVBNL-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-17(2)35-12-6-10-27-26(34)21-13-22(19-8-3-4-9-20(19)32-21)36-14-18-7-5-11-33(18)25-23-24(29-15-28-23)30-16-31-25/h3-4,8-9,13,15-18H,5-7,10-12,14H2,1-2H3,(H,27,34)(H,28,29,30,31)/t18-/m1/s1.
What are the key properties of N-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
N-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-yloxypropyl)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide is sourced from PubChem (CID 58534694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).