tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate

C29H34ClN5O5 — CID 165157908

IUPACtert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
SMILESCc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2CN(C(=O)OC(C)(C)C)CCO2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C29H34ClN5O5/c1-17-20(30)6-5-7-21(17)33-26-24-22(9-11-32-27(24)36)34-25(26)19-8-10-31-14-23(19)39-16-18-15-35(12-13-38-18)28(37)40-29(2,3)4/h5-8,10,14,18,33-34H,9,11-13,15-16H2,1-4H3,(H,32,36)/t18-/m1/s1
InChIKeyCMVKDUZDTWVUEX-GOSISDBHSA-N
MW568.07 g/mol
LogP5.08
Rot. Bonds6

About tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate (PubChem CID 165157908) has the molecular formula C29H34ClN5O5 and a molecular weight of 568.07 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
PubChem CID165157908
Molecular FormulaC29H34ClN5O5
Molecular Weight568.07 g/mol
Exact Mass567.22
IUPAC Nametert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
SMILESCc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2CN(C(=O)OC(C)(C)C)CCO2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C29H34ClN5O5/c1-17-20(30)6-5-7-21(17)33-26-24-22(9-11-32-27(24)36)34-25(26)19-8-10-31-14-23(19)39-16-18-15-35(12-13-38-18)28(37)40-29(2,3)4/h5-8,10,14,18,33-34H,9,11-13,15-16H2,1-4H3,(H,32,36)/t18-/m1/s1
InChIKeyCMVKDUZDTWVUEX-GOSISDBHSA-N
XLogP5.08
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.07
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
CID 155242121
tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
CID 155242280
3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155714454
3-(3-chloro-2-methylanilino)-2-[3-[2-(dimethylamino)ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155246519
3-(3-chloro-2-methylanilino)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 163280046
3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155242132
tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 163280119
tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate
CID 163298561
tert-butyl N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate
CID 163298554
3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-4-(1,2,2-trifluoroethyl)morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 175506219
3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155714462
(7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 156870299

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate (CID 165157908) is tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate is Cc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2CN(C(=O)OC(C)(C)C)CCO2)[nH]c2c1C(=O)NCC2.
What is the InChIKey of tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?
The InChIKey is CMVKDUZDTWVUEX-GOSISDBHSA-N. The full InChI is InChI=1S/C29H34ClN5O5/c1-17-20(30)6-5-7-21(17)33-26-24-22(9-11-32-27(24)36)34-25(26)19-8-10-31-14-23(19)39-16-18-15-35(12-13-38-18)28(37)40-29(2,3)4/h5-8,10,14,18,33-34H,9,11-13,15-16H2,1-4H3,(H,32,36)/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate has a molecular weight of 568.07 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 165157908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).