(1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C29H35ClN6O3 — CID 71677989

IUPAC(1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1ccc(-c2nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@@H]4C5)c3[nH]2)c(C2CCN(C[C@H](C)O)CC2)c1
InChIInChI=1S/C29H35ClN6O3/c1-15(37)14-36-9-7-16(8-10-36)21-12-19(39-2)5-6-20(21)28-34-26-25(22(30)13-32-29(26)35-28)33-24-18-4-3-17(11-18)23(24)27(31)38/h3-6,12-13,15-18,23-24,37H,7-11,14H2,1-2H3,(H2,31,38)(H2,32,33,34,35)/t15-,17+,18+,23-,24+/m0/s1
InChIKeyQXFCDZIFKISMBL-CLPQVTPGSA-N
MW551.09 g/mol
LogP3.93
Rot. Bonds8

About (1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 71677989) has the molecular formula C29H35ClN6O3 and a molecular weight of 551.09 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID71677989
Molecular FormulaC29H35ClN6O3
Molecular Weight551.09 g/mol
Exact Mass550.25
IUPAC Name(1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1ccc(-c2nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@@H]4C5)c3[nH]2)c(C2CCN(C[C@H](C)O)CC2)c1
InChIInChI=1S/C29H35ClN6O3/c1-15(37)14-36-9-7-16(8-10-36)21-12-19(39-2)5-6-20(21)28-34-26-25(22(30)13-32-29(26)35-28)33-24-18-4-3-17(11-18)23(24)27(31)38/h3-6,12-13,15-18,23-24,37H,7-11,14H2,1-2H3,(H2,31,38)(H2,32,33,34,35)/t15-,17+,18+,23-,24+/m0/s1
InChIKeyQXFCDZIFKISMBL-CLPQVTPGSA-N
XLogP3.93
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.09
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 71677989) is (1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1ccc(-c2nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@@H]4C5)c3[nH]2)c(C2CCN(C[C@H](C)O)CC2)c1.
What is the InChIKey of (1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is QXFCDZIFKISMBL-CLPQVTPGSA-N. The full InChI is InChI=1S/C29H35ClN6O3/c1-15(37)14-36-9-7-16(8-10-36)21-12-19(39-2)5-6-20(21)28-34-26-25(22(30)13-32-29(26)35-28)33-24-18-4-3-17(11-18)23(24)27(31)38/h3-6,12-13,15-18,23-24,37H,7-11,14H2,1-2H3,(H2,31,38)(H2,32,33,34,35)/t15-,17+,18+,23-,24+/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 551.09 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 71677989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).