tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen

C27H39ClN4O3 — CID 160658679

IUPACtert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(NC(=O)C3CCC(c4ccc(Cl)cc4)CC3)cn2)C1.[H][H].[H][H]
InChIInChI=1S/C27H35ClN4O3.2H2/c1-27(2,3)35-26(34)31-23-14-15-32(17-23)24-13-12-22(16-29-24)30-25(33)20-6-4-18(5-7-20)19-8-10-21(28)11-9-19;;/h8-13,16,18,20,23H,4-7,14-15,17H2,1-3H3,(H,30,33)(H,31,34);2*1H
InChIKeyRLJPEBWBWBDTTJ-UHFFFAOYSA-N
MW503.09 g/mol
LogP6.24
Rot. Bonds5

About tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen

tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen (PubChem CID 160658679) has the molecular formula C27H39ClN4O3 and a molecular weight of 503.09 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen
PubChem CID160658679
Molecular FormulaC27H39ClN4O3
Molecular Weight503.09 g/mol
Exact Mass502.27
IUPAC Nametert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(NC(=O)C3CCC(c4ccc(Cl)cc4)CC3)cn2)C1.[H][H].[H][H]
InChIInChI=1S/C27H35ClN4O3.2H2/c1-27(2,3)35-26(34)31-23-14-15-32(17-23)24-13-12-22(16-29-24)30-25(33)20-6-4-18(5-7-20)19-8-10-21(28)11-9-19;;/h8-13,16,18,20,23H,4-7,14-15,17H2,1-3H3,(H,30,33)(H,31,34);2*1H
InChIKeyRLJPEBWBWBDTTJ-UHFFFAOYSA-N
XLogP6.24
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.09
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate;molecular hydrogen
CID 145321014
tert-butyl N-[6-(azepan-1-yl)-3-pyridinyl]carbamate
CID 113015925
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129161455
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
CID 139378065
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen (CID 160658679) is tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen is CC(C)(C)OC(=O)NC1CCN(c2ccc(NC(=O)C3CCC(c4ccc(Cl)cc4)CC3)cn2)C1.[H][H].[H][H].
What is the InChIKey of tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen?
The InChIKey is RLJPEBWBWBDTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O3.2H2/c1-27(2,3)35-26(34)31-23-14-15-32(17-23)24-13-12-22(16-29-24)30-25(33)20-6-4-18(5-7-20)19-8-10-21(28)11-9-19;;/h8-13,16,18,20,23H,4-7,14-15,17H2,1-3H3,(H,30,33)(H,31,34);2*1H.
What are the key properties of tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen?
tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen has a molecular weight of 503.09 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 160658679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).