N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C34H42ClN7O5 — CID 11445240

IUPACN-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H](Cc1cc2oc(=O)[nH]c2cc1Cl)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C34H42ClN7O5/c35-26-20-28-30(47-34(46)38-28)19-23(26)18-29(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-22-6-2-3-7-27(22)36-33(42)45/h2-3,6-7,19-20,24-25,29H,1,4-5,8-18,21H2,(H,36,45)(H,37,44)(H,38,46)/t29-/m1/s1
InChIKeyRUIONSFUCOPZLD-GDLZYMKVSA-N
MW664.21 g/mol
LogP4.38
Rot. Bonds6

About N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11445240) has the molecular formula C34H42ClN7O5 and a molecular weight of 664.21 g/mol. Its IUPAC name is N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11445240
Molecular FormulaC34H42ClN7O5
Molecular Weight664.21 g/mol
Exact Mass663.29
IUPAC NameN-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H](Cc1cc2oc(=O)[nH]c2cc1Cl)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C34H42ClN7O5/c35-26-20-28-30(47-34(46)38-28)19-23(26)18-29(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-22-6-2-3-7-27(22)36-33(42)45/h2-3,6-7,19-20,24-25,29H,1,4-5,8-18,21H2,(H,36,45)(H,37,44)(H,38,46)/t29-/m1/s1
InChIKeyRUIONSFUCOPZLD-GDLZYMKVSA-N
XLogP4.38
TPSA134.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.21
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11445240) is N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is O=C(N[C@H](Cc1cc2oc(=O)[nH]c2cc1Cl)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is RUIONSFUCOPZLD-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H42ClN7O5/c35-26-20-28-30(47-34(46)38-28)19-23(26)18-29(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-22-6-2-3-7-27(22)36-33(42)45/h2-3,6-7,19-20,24-25,29H,1,4-5,8-18,21H2,(H,36,45)(H,37,44)(H,38,46)/t29-/m1/s1.
What are the key properties of N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 664.21 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11445240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).