tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate

C29H35N5O4 — CID 90902245

IUPACtert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncnc3cc(OCc4ccccc4)ccc23)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C29H35N5O4/c1-29(2,3)38-28(36)32-24-16-33(17-25(24)34-14-8-7-11-26(34)35)27-22-13-12-21(15-23(22)30-19-31-27)37-18-20-9-5-4-6-10-20/h4-6,9-10,12-13,15,19,24-25H,7-8,11,14,16-18H2,1-3H3,(H,32,36)/t24-,25-/m0/s1
InChIKeyMFHRSPMNJJQGIP-DQEYMECFSA-N
MW517.63 g/mol
LogP4.30
Rot. Bonds6

About tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 90902245) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID90902245
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Nametert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncnc3cc(OCc4ccccc4)ccc23)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C29H35N5O4/c1-29(2,3)38-28(36)32-24-16-33(17-25(24)34-14-8-7-11-26(34)35)27-22-13-12-21(15-23(22)30-19-31-27)37-18-20-9-5-4-6-10-20/h4-6,9-10,12-13,15,19,24-25H,7-8,11,14,16-18H2,1-3H3,(H,32,36)/t24-,25-/m0/s1
InChIKeyMFHRSPMNJJQGIP-DQEYMECFSA-N
XLogP4.30
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate (CID 90902245) is tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(c2ncnc3cc(OCc4ccccc4)ccc23)C[C@@H]1N1CCCCC1=O.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is MFHRSPMNJJQGIP-DQEYMECFSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-29(2,3)38-28(36)32-24-16-33(17-25(24)34-14-8-7-11-26(34)35)27-22-13-12-21(15-23(22)30-19-31-27)37-18-20-9-5-4-6-10-20/h4-6,9-10,12-13,15,19,24-25H,7-8,11,14,16-18H2,1-3H3,(H,32,36)/t24-,25-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 517.63 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90902245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).