tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate

C32H45ClN4O4 — CID 67033539

IUPACtert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCOCC1)c1cccc(-c2cc(NC(=O)[C@@H]3CCCN(C(C)(C)C)C3)ncc2Cl)c1
InChIInChI=1S/C32H45ClN4O4/c1-31(2,3)36-14-8-10-24(21-36)29(38)35-28-18-26(27(33)19-34-28)23-9-7-11-25(17-23)37(30(39)41-32(4,5)6)20-22-12-15-40-16-13-22/h7,9,11,17-19,22,24H,8,10,12-16,20-21H2,1-6H3,(H,34,35,38)/t24-/m1/s1
InChIKeyQSJHOWMLILFOQN-XMMPIXPASA-N
MW585.19 g/mol
LogP7.02
Rot. Bonds6

About tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate

tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate (PubChem CID 67033539) has the molecular formula C32H45ClN4O4 and a molecular weight of 585.19 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate
PubChem CID67033539
Molecular FormulaC32H45ClN4O4
Molecular Weight585.19 g/mol
Exact Mass584.31
IUPAC Nametert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCOCC1)c1cccc(-c2cc(NC(=O)[C@@H]3CCCN(C(C)(C)C)C3)ncc2Cl)c1
InChIInChI=1S/C32H45ClN4O4/c1-31(2,3)36-14-8-10-24(21-36)29(38)35-28-18-26(27(33)19-34-28)23-9-7-11-25(17-23)37(30(39)41-32(4,5)6)20-22-12-15-40-16-13-22/h7,9,11,17-19,22,24H,8,10,12-16,20-21H2,1-6H3,(H,34,35,38)/t24-/m1/s1
InChIKeyQSJHOWMLILFOQN-XMMPIXPASA-N
XLogP7.02
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.19
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate (CID 67033539) is tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate is CC(C)(C)OC(=O)N(CC1CCOCC1)c1cccc(-c2cc(NC(=O)[C@@H]3CCCN(C(C)(C)C)C3)ncc2Cl)c1.
What is the InChIKey of tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate?
The InChIKey is QSJHOWMLILFOQN-XMMPIXPASA-N. The full InChI is InChI=1S/C32H45ClN4O4/c1-31(2,3)36-14-8-10-24(21-36)29(38)35-28-18-26(27(33)19-34-28)23-9-7-11-25(17-23)37(30(39)41-32(4,5)6)20-22-12-15-40-16-13-22/h7,9,11,17-19,22,24H,8,10,12-16,20-21H2,1-6H3,(H,34,35,38)/t24-/m1/s1.
What are the key properties of tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate?
tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate has a molecular weight of 585.19 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate is sourced from PubChem (CID 67033539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).