4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C39H45N7O3 — CID 122187520

IUPAC4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C39H45N7O3/c1-44-21-19-30(20-22-44)41-37(47)29-17-18-32(35(24-29)49-2)42-39-40-25-34-36(43-39)46(31-15-9-10-16-31)33(23-27-11-5-3-6-12-27)38(48)45(34)26-28-13-7-4-8-14-28/h3-8,11-14,17-18,24-25,30-31,33H,9-10,15-16,19-23,26H2,1-2H3,(H,41,47)(H,40,42,43)/t33-/m1/s1
InChIKeyPHDAIHPODSWMSQ-MGBGTMOVSA-N
MW659.84 g/mol
LogP5.96
Rot. Bonds10

About 4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 122187520) has the molecular formula C39H45N7O3 and a molecular weight of 659.84 g/mol. Its IUPAC name is 4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID122187520
Molecular FormulaC39H45N7O3
Molecular Weight659.84 g/mol
Exact Mass659.36
IUPAC Name4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C39H45N7O3/c1-44-21-19-30(20-22-44)41-37(47)29-17-18-32(35(24-29)49-2)42-39-40-25-34-36(43-39)46(31-15-9-10-16-31)33(23-27-11-5-3-6-12-27)38(48)45(34)26-28-13-7-4-8-14-28/h3-8,11-14,17-18,24-25,30-31,33H,9-10,15-16,19-23,26H2,1-2H3,(H,41,47)(H,40,42,43)/t33-/m1/s1
InChIKeyPHDAIHPODSWMSQ-MGBGTMOVSA-N
XLogP5.96
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 122187520) is 4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of 4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is PHDAIHPODSWMSQ-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H45N7O3/c1-44-21-19-30(20-22-44)41-37(47)29-17-18-32(35(24-29)49-2)42-39-40-25-34-36(43-39)46(31-15-9-10-16-31)33(23-27-11-5-3-6-12-27)38(48)45(34)26-28-13-7-4-8-14-28/h3-8,11-14,17-18,24-25,30-31,33H,9-10,15-16,19-23,26H2,1-2H3,(H,41,47)(H,40,42,43)/t33-/m1/s1.
What are the key properties of 4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 659.84 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-5,7-dibenzyl-8-cyclopentyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 122187520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).