(2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C31H30N6O5 — CID 166128976

IUPAC(2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ccc(C(=O)N5C6CCC5COC6)nc4OC)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C31H30N6O5/c1-40-19-6-8-23-21(12-19)31(30(39)34-23)13-22(31)16-3-7-20-26(11-16)35-36-27(20)32-24-9-10-25(33-28(24)41-2)29(38)37-17-4-5-18(37)15-42-14-17/h3,6-12,17-18,22H,4-5,13-15H2,1-2H3,(H,34,39)(H2,32,35,36)/t17?,18?,22-,31-/m0/s1
InChIKeyMMCKCGTUACUYFW-LQXFULSTSA-N
MW566.62 g/mol
LogP4.10
Rot. Bonds6

About (2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 166128976) has the molecular formula C31H30N6O5 and a molecular weight of 566.62 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID166128976
Molecular FormulaC31H30N6O5
Molecular Weight566.62 g/mol
Exact Mass566.23
IUPAC Name(2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ccc(C(=O)N5C6CCC5COC6)nc4OC)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C31H30N6O5/c1-40-19-6-8-23-21(12-19)31(30(39)34-23)13-22(31)16-3-7-20-26(11-16)35-36-27(20)32-24-9-10-25(33-28(24)41-2)29(38)37-17-4-5-18(37)15-42-14-17/h3,6-12,17-18,22H,4-5,13-15H2,1-2H3,(H,34,39)(H2,32,35,36)/t17?,18?,22-,31-/m0/s1
InChIKeyMMCKCGTUACUYFW-LQXFULSTSA-N
XLogP4.10
TPSA130.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 166128976) is (2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ccc(C(=O)N5C6CCC5COC6)nc4OC)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is MMCKCGTUACUYFW-LQXFULSTSA-N. The full InChI is InChI=1S/C31H30N6O5/c1-40-19-6-8-23-21(12-19)31(30(39)34-23)13-22(31)16-3-7-20-26(11-16)35-36-27(20)32-24-9-10-25(33-28(24)41-2)29(38)37-17-4-5-18(37)15-42-14-17/h3,6-12,17-18,22H,4-5,13-15H2,1-2H3,(H,34,39)(H2,32,35,36)/t17?,18?,22-,31-/m0/s1.
What are the key properties of (2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 566.62 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 166128976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).