tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate

C32H34Cl2N6O4 — CID 136981883

IUPACtert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Nc1ccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc1
InChIInChI=1S/C32H34Cl2N6O4/c1-5-26(41)21-16-35-25-10-9-24(18-13-22(33)30(42)23(34)14-18)39-29(25)28(21)37-19-8-11-27(36-15-19)40-12-6-7-20(17-40)38-31(43)44-32(2,3)4/h8-11,13-16,20,42H,5-7,12,17H2,1-4H3,(H,35,37)(H,38,43)/t20-/m1/s1
InChIKeyTVXWCPBDGKOWSQ-HXUWFJFHSA-N
MW637.57 g/mol
LogP7.53
Rot. Bonds7

About tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 136981883) has the molecular formula C32H34Cl2N6O4 and a molecular weight of 637.57 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID136981883
Molecular FormulaC32H34Cl2N6O4
Molecular Weight637.57 g/mol
Exact Mass636.20
IUPAC Nametert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Nc1ccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc1
InChIInChI=1S/C32H34Cl2N6O4/c1-5-26(41)21-16-35-25-10-9-24(18-13-22(33)30(42)23(34)14-18)39-29(25)28(21)37-19-8-11-27(36-15-19)40-12-6-7-20(17-40)38-31(43)44-32(2,3)4/h8-11,13-16,20,42H,5-7,12,17H2,1-4H3,(H,35,37)(H,38,43)/t20-/m1/s1
InChIKeyTVXWCPBDGKOWSQ-HXUWFJFHSA-N
XLogP7.53
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.57
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one
CID 136927215
1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one
CID 86692981
[(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid
CID 141424383
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
CID 166539836
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride
CID 140615058
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408080
tert-butyl N-[(3R)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate (CID 136981883) is tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate is CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Nc1ccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is TVXWCPBDGKOWSQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H34Cl2N6O4/c1-5-26(41)21-16-35-25-10-9-24(18-13-22(33)30(42)23(34)14-18)39-29(25)28(21)37-19-8-11-27(36-15-19)40-12-6-7-20(17-40)38-31(43)44-32(2,3)4/h8-11,13-16,20,42H,5-7,12,17H2,1-4H3,(H,35,37)(H,38,43)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 637.57 g/mol, XLogP of 7.53, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 136981883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).