[(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate

C27H36N8O4 — CID 167293759

IUPAC[(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate
SMILESCn1nc(OCC2CCOC2)c2ccnc(/N=C3/CC([C@H]4CC[C@@H](OC(=O)NCC5C=CC=NC5)C4)NN3)c21
InChIInChI=1S/C27H36N8O4/c1-35-24-21(26(34-35)38-16-18-7-10-37-15-18)6-9-29-25(24)31-23-12-22(32-33-23)19-4-5-20(11-19)39-27(36)30-14-17-3-2-8-28-13-17/h2-3,6,8-9,17-20,22,32H,4-5,7,10-16H2,1H3,(H,30,36)(H,29,31,33)/t17?,18?,19-,20+,22?/m0/s1
InChIKeyRTKDUXWYGJRHLJ-UWHVAVRXSA-N
MW536.64 g/mol
LogP2.43
Rot. Bonds8

About [(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate

[(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate (PubChem CID 167293759) has the molecular formula C27H36N8O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate
PubChem CID167293759
Molecular FormulaC27H36N8O4
Molecular Weight536.64 g/mol
Exact Mass536.29
IUPAC Name[(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate
SMILESCn1nc(OCC2CCOC2)c2ccnc(/N=C3/CC([C@H]4CC[C@@H](OC(=O)NCC5C=CC=NC5)C4)NN3)c21
InChIInChI=1S/C27H36N8O4/c1-35-24-21(26(34-35)38-16-18-7-10-37-15-18)6-9-29-25(24)31-23-12-22(32-33-23)19-4-5-20(11-19)39-27(36)30-14-17-3-2-8-28-13-17/h2-3,6,8-9,17-20,22,32H,4-5,7,10-16H2,1H3,(H,30,36)(H,29,31,33)/t17?,18?,19-,20+,22?/m0/s1
InChIKeyRTKDUXWYGJRHLJ-UWHVAVRXSA-N
XLogP2.43
TPSA136.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate?
The IUPAC name of [(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate (CID 167293759) is [(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate is Cn1nc(OCC2CCOC2)c2ccnc(/N=C3/CC([C@H]4CC[C@@H](OC(=O)NCC5C=CC=NC5)C4)NN3)c21.
What is the InChIKey of [(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate?
The InChIKey is RTKDUXWYGJRHLJ-UWHVAVRXSA-N. The full InChI is InChI=1S/C27H36N8O4/c1-35-24-21(26(34-35)38-16-18-7-10-37-15-18)6-9-29-25(24)31-23-12-22(32-33-23)19-4-5-20(11-19)39-27(36)30-14-17-3-2-8-28-13-17/h2-3,6,8-9,17-20,22,32H,4-5,7,10-16H2,1H3,(H,30,36)(H,29,31,33)/t17?,18?,19-,20+,22?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate?
[(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate has a molecular weight of 536.64 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[5-[1-methyl-3-(oxolan-3-ylmethoxy)pyrazolo[5,4-c]pyridin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(2,3-dihydropyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 167293759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).