(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide

C40H49N9O4 — CID 162160906

IUPAC(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide
SMILESO=C(N[C@H]1CCN(Cc2ccccn2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1.O=C(N[C@H]1CCNC1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C23H27N5O2.C17H22N4O2/c29-22(25-18-11-14-27(16-18)15-17-7-3-5-12-24-17)20-9-4-6-13-28(20)23-26-19-8-1-2-10-21(19)30-23;22-16(19-12-8-9-18-11-12)14-6-3-4-10-21(14)17-20-13-5-1-2-7-15(13)23-17/h1-3,5,7-8,10,12,18,20H,4,6,9,11,13-16H2,(H,25,29);1-2,5,7,12,14,18H,3-4,6,8-11H2,(H,19,22)/t18-,20-;12-,14-/m00/s1
InChIKeyZMLUBHGBKNIXJS-YNNRHYRUSA-N
MW719.89 g/mol
LogP4.64
Rot. Bonds8

About (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide

(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide (PubChem CID 162160906) has the molecular formula C40H49N9O4 and a molecular weight of 719.89 g/mol. Its IUPAC name is (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide
PubChem CID162160906
Molecular FormulaC40H49N9O4
Molecular Weight719.89 g/mol
Exact Mass719.39
IUPAC Name(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide
SMILESO=C(N[C@H]1CCN(Cc2ccccn2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1.O=C(N[C@H]1CCNC1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C23H27N5O2.C17H22N4O2/c29-22(25-18-11-14-27(16-18)15-17-7-3-5-12-24-17)20-9-4-6-13-28(20)23-26-19-8-1-2-10-21(19)30-23;22-16(19-12-8-9-18-11-12)14-6-3-4-10-21(14)17-20-13-5-1-2-7-15(13)23-17/h1-3,5,7-8,10,12,18,20H,4,6,9,11,13-16H2,(H,25,29);1-2,5,7,12,14,18H,3-4,6,8-11H2,(H,19,22)/t18-,20-;12-,14-/m00/s1
InChIKeyZMLUBHGBKNIXJS-YNNRHYRUSA-N
XLogP4.64
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide (CID 162160906) is (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide is O=C(N[C@H]1CCN(Cc2ccccn2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1.O=C(N[C@H]1CCNC1)[C@@H]1CCCCN1c1nc2ccccc2o1.
What is the InChIKey of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide?
The InChIKey is ZMLUBHGBKNIXJS-YNNRHYRUSA-N. The full InChI is InChI=1S/C23H27N5O2.C17H22N4O2/c29-22(25-18-11-14-27(16-18)15-17-7-3-5-12-24-17)20-9-4-6-13-28(20)23-26-19-8-1-2-10-21(19)30-23;22-16(19-12-8-9-18-11-12)14-6-3-4-10-21(14)17-20-13-5-1-2-7-15(13)23-17/h1-3,5,7-8,10,12,18,20H,4,6,9,11,13-16H2,(H,25,29);1-2,5,7,12,14,18H,3-4,6,8-11H2,(H,19,22)/t18-,20-;12-,14-/m00/s1.
What are the key properties of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide?
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide has a molecular weight of 719.89 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 162160906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).