N-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate

C21H28ClN4O4- — CID 131739843

IUPACN-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate
SMILESCn1c(=O)ccc2ncc(Cl)c(CCN3CC[C@H](N(C(=O)[O-])C(C)(C)C)[C@H](O)C3)c21
InChIInChI=1S/C21H29ClN4O4/c1-21(2,3)26(20(29)30)16-8-10-25(12-17(16)27)9-7-13-14(22)11-23-15-5-6-18(28)24(4)19(13)15/h5-6,11,16-17,27H,7-10,12H2,1-4H3,(H,29,30)/p-1/t16-,17+/m0/s1
InChIKeyASGKHOGTQFIYCB-DLBZAZTESA-M
MW435.93 g/mol
LogP1.01
Rot. Bonds4

About N-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate

N-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate (PubChem CID 131739843) has the molecular formula C21H28ClN4O4- and a molecular weight of 435.93 g/mol. Its IUPAC name is N-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate
PubChem CID131739843
Molecular FormulaC21H28ClN4O4-
Molecular Weight435.93 g/mol
Exact Mass435.18
IUPAC NameN-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate
SMILESCn1c(=O)ccc2ncc(Cl)c(CCN3CC[C@H](N(C(=O)[O-])C(C)(C)C)[C@H](O)C3)c21
InChIInChI=1S/C21H29ClN4O4/c1-21(2,3)26(20(29)30)16-8-10-25(12-17(16)27)9-7-13-14(22)11-23-15-5-6-18(28)24(4)19(13)15/h5-6,11,16-17,27H,7-10,12H2,1-4H3,(H,29,30)/p-1/t16-,17+/m0/s1
InChIKeyASGKHOGTQFIYCB-DLBZAZTESA-M
XLogP1.01
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 143608556
6-[[[(3S,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
CID 68508078
7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 24888264
7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride
CID 68511324
8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one
CID 89302808
7-chloro-8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-1-methyl-1,5-naphthyridin-2-one
CID 24888266
tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 67996141
4-[2-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-6-oxo-1,5-naphthyridine-3-carbonitrile
CID 68555569
7-chloro-1-methyl-8-[2-[4-([1,3]oxathiolo[5,4-b]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 24890653
8-(2-cyclohexylethyl)-7-fluoro-1-methyl-1,5-naphthyridin-2-one
CID 70901480
(3R,4R)-1-[2-(3-chloro-6-methylquinolin-4-yl)ethyl]-3-fluoropiperidin-4-amine
CID 68564957
tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
CID 68597585

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate?
The IUPAC name of N-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate (CID 131739843) is N-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate?
The canonical SMILES for N-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate is Cn1c(=O)ccc2ncc(Cl)c(CCN3CC[C@H](N(C(=O)[O-])C(C)(C)C)[C@H](O)C3)c21.
What is the InChIKey of N-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate?
The InChIKey is ASGKHOGTQFIYCB-DLBZAZTESA-M. The full InChI is InChI=1S/C21H29ClN4O4/c1-21(2,3)26(20(29)30)16-8-10-25(12-17(16)27)9-7-13-14(22)11-23-15-5-6-18(28)24(4)19(13)15/h5-6,11,16-17,27H,7-10,12H2,1-4H3,(H,29,30)/p-1/t16-,17+/m0/s1.
What are the key properties of N-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate?
N-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate has a molecular weight of 435.93 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(3R,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate is sourced from PubChem (CID 131739843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).