tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate

C39H48N8O5 — CID 86726905

IUPACtert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2NC(=O)c2nc3cc(N4CCN(C)CC4)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C39H48N8O5/c1-26-19-29(41-38(50)52-39(2,3)4)24-47(23-26)34-13-14-40-22-33(34)43-36(48)35-32(44-37(49)51-25-27-9-7-6-8-10-27)20-28-11-12-30(21-31(28)42-35)46-17-15-45(5)16-18-46/h6-14,20-22,26,29H,15-19,23-25H2,1-5H3,(H,41,50)(H,43,48)(H,44,49)/t26-,29+/m1/s1
InChIKeyFQSHWZLACUZUMY-UHSQPCAPSA-N
MW708.86 g/mol
LogP6.12
Rot. Bonds8

About tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 86726905) has the molecular formula C39H48N8O5 and a molecular weight of 708.86 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID86726905
Molecular FormulaC39H48N8O5
Molecular Weight708.86 g/mol
Exact Mass708.37
IUPAC Nametert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2NC(=O)c2nc3cc(N4CCN(C)CC4)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C39H48N8O5/c1-26-19-29(41-38(50)52-39(2,3)4)24-47(23-26)34-13-14-40-22-33(34)43-36(48)35-32(44-37(49)51-25-27-9-7-6-8-10-27)20-28-11-12-30(21-31(28)42-35)46-17-15-45(5)16-18-46/h6-14,20-22,26,29H,15-19,23-25H2,1-5H3,(H,41,50)(H,43,48)(H,44,49)/t26-,29+/m1/s1
InChIKeyFQSHWZLACUZUMY-UHSQPCAPSA-N
XLogP6.12
TPSA141.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate
CID 144668452
benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
CID 86726907
benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]carbamate
CID 144668435
tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]acetate
CID 159979567
benzyl N-[2-[[4-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate
CID 86726893
benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate
CID 123329599
[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid
CID 90279653
tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 86726970
benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate
CID 86726938
benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate
CID 86726943
[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279618
[2-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid
CID 90280952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate (CID 86726905) is tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate is C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2NC(=O)c2nc3cc(N4CCN(C)CC4)ccc3cc2NC(=O)OCc2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is FQSHWZLACUZUMY-UHSQPCAPSA-N. The full InChI is InChI=1S/C39H48N8O5/c1-26-19-29(41-38(50)52-39(2,3)4)24-47(23-26)34-13-14-40-22-33(34)43-36(48)35-32(44-37(49)51-25-27-9-7-6-8-10-27)20-28-11-12-30(21-31(28)42-35)46-17-15-45(5)16-18-46/h6-14,20-22,26,29H,15-19,23-25H2,1-5H3,(H,41,50)(H,43,48)(H,44,49)/t26-,29+/m1/s1.
What are the key properties of tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 708.86 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86726905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).