tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid

C31H41N5O4 — CID 68875253

IUPACtert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
SMILESCC(CO)Nc1ccc(-c2cc(C(=O)NCC3CCC(CN(C(=O)O)C(C)(C)C)CC3)c3ccccc3n2)cn1
InChIInChI=1S/C31H41N5O4/c1-20(19-37)34-28-14-13-23(17-32-28)27-15-25(24-7-5-6-8-26(24)35-27)29(38)33-16-21-9-11-22(12-10-21)18-36(30(39)40)31(2,3)4/h5-8,13-15,17,20-22,37H,9-12,16,18-19H2,1-4H3,(H,32,34)(H,33,38)(H,39,40)
InChIKeyMFAVQCGWJZTNGL-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.40
Rot. Bonds9

About tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid

tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid (PubChem CID 68875253) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
PubChem CID68875253
Molecular FormulaC31H41N5O4
Molecular Weight547.70 g/mol
Exact Mass547.32
IUPAC Nametert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
SMILESCC(CO)Nc1ccc(-c2cc(C(=O)NCC3CCC(CN(C(=O)O)C(C)(C)C)CC3)c3ccccc3n2)cn1
InChIInChI=1S/C31H41N5O4/c1-20(19-37)34-28-14-13-23(17-32-28)27-15-25(24-7-5-6-8-26(24)35-27)29(38)33-16-21-9-11-22(12-10-21)18-36(30(39)40)31(2,3)4/h5-8,13-15,17,20-22,37H,9-12,16,18-19H2,1-4H3,(H,32,34)(H,33,38)(H,39,40)
InChIKeyMFAVQCGWJZTNGL-UHFFFAOYSA-N
XLogP5.40
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
CID 68877107
[4-[[[2-[6-(2-methoxyethylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 69029071
2-(3-bromophenyl)-N-(cyclopropylmethyl)quinoline-4-carboxamide
CID 95756265
[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methylcarbamic acid
CID 69025406
[4-[[[2-[4-(aminomethyl)phenyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 68875975
[4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 69027830
N-(azetidin-3-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 162460260
(5-methyl-1,2-oxazol-3-yl)methyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
CID 69027613
2-(3-carbamoylphenyl)-N-[[4-(methylaminomethyl)cyclohexyl]methyl]quinoline-4-carboxamide
CID 70991240
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-hydroxypropan-2-yl)quinoline-4-carboxamide
CID 78856708
N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 2334871
N-[2,2-dimethyl-3-[[2-(4-phenylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-phenylphenyl)quinoline-4-carboxamide
CID 4057293

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid (CID 68875253) is tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid is CC(CO)Nc1ccc(-c2cc(C(=O)NCC3CCC(CN(C(=O)O)C(C)(C)C)CC3)c3ccccc3n2)cn1.
What is the InChIKey of tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?
The InChIKey is MFAVQCGWJZTNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-20(19-37)34-28-14-13-23(17-32-28)27-15-25(24-7-5-6-8-26(24)35-27)29(38)33-16-21-9-11-22(12-10-21)18-36(30(39)40)31(2,3)4/h5-8,13-15,17,20-22,37H,9-12,16,18-19H2,1-4H3,(H,32,34)(H,33,38)(H,39,40).
What are the key properties of tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?
tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid has a molecular weight of 547.70 g/mol, XLogP of 5.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid is sourced from PubChem (CID 68875253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).