N-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C30H37N5O3 — CID 11364318

IUPACN-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](c2ccccc2)N(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C30H37N5O3/c36-28-26(11-6-12-27(22-7-2-1-3-8-22)35(28)19-21-13-14-21)32-29(37)33-17-15-24(16-18-33)34-20-23-9-4-5-10-25(23)31-30(34)38/h1-5,7-10,21,24,26-27H,6,11-20H2,(H,31,38)(H,32,37)/t26-,27-/m1/s1
InChIKeyPORPTQSGGWNOJX-KAYWLYCHSA-N
MW515.66 g/mol
LogP4.74
Rot. Bonds5

About N-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11364318) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11364318
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC NameN-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](c2ccccc2)N(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C30H37N5O3/c36-28-26(11-6-12-27(22-7-2-1-3-8-22)35(28)19-21-13-14-21)32-29(37)33-17-15-24(16-18-33)34-20-23-9-4-5-10-25(23)31-30(34)38/h1-5,7-10,21,24,26-27H,6,11-20H2,(H,31,38)(H,32,37)/t26-,27-/m1/s1
InChIKeyPORPTQSGGWNOJX-KAYWLYCHSA-N
XLogP4.74
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11364318) is N-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is O=C(N[C@@H]1CCC[C@H](c2ccccc2)N(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of N-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is PORPTQSGGWNOJX-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H37N5O3/c36-28-26(11-6-12-27(22-7-2-1-3-8-22)35(28)19-21-13-14-21)32-29(37)33-17-15-24(16-18-33)34-20-23-9-4-5-10-25(23)31-30(34)38/h1-5,7-10,21,24,26-27H,6,11-20H2,(H,31,38)(H,32,37)/t26-,27-/m1/s1.
What are the key properties of N-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11364318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).