methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate

C32H32N4O3 — CID 126652866

IUPACmethyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
SMILES[2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cncc(/C=C/C(=O)OC)c1
InChIInChI=1S/C32H32N4O3/c1-35-30-11-10-25(16-27(30)18-34-35)24-7-3-21(4-8-24)20-36(32(38)29-15-22-5-9-26(29)13-22)28-14-23(17-33-19-28)6-12-31(37)39-2/h3-4,6-8,10-12,14,16-19,22,26,29H,5,9,13,15,20H2,1-2H3/b12-6+/t22-,26+,29-/m1/s1/i20D/t20?,22-,26+,29-
InChIKeySCYGUEYTUHVSNY-KQCRMGJRSA-N
MW521.64 g/mol
LogP5.79
Rot. Bonds7

About methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate

methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 126652866) has the molecular formula C32H32N4O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
PubChem CID126652866
Molecular FormulaC32H32N4O3
Molecular Weight521.64 g/mol
Exact Mass521.25
IUPAC Namemethyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
SMILES[2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cncc(/C=C/C(=O)OC)c1
InChIInChI=1S/C32H32N4O3/c1-35-30-11-10-25(16-27(30)18-34-35)24-7-3-21(4-8-24)20-36(32(38)29-15-22-5-9-26(29)13-22)28-14-23(17-33-19-28)6-12-31(37)39-2/h3-4,6-8,10-12,14,16-19,22,26,29H,5,9,13,15,20H2,1-2H3/b12-6+/t22-,26+,29-/m1/s1/i20D/t20?,22-,26+,29-
InChIKeySCYGUEYTUHVSNY-KQCRMGJRSA-N
XLogP5.79
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate (CID 126652866) is methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate is [2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cncc(/C=C/C(=O)OC)c1.
What is the InChIKey of methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate?
The InChIKey is SCYGUEYTUHVSNY-KQCRMGJRSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-35-30-11-10-25(16-27(30)18-34-35)24-7-3-21(4-8-24)20-36(32(38)29-15-22-5-9-26(29)13-22)28-14-23(17-33-19-28)6-12-31(37)39-2/h3-4,6-8,10-12,14,16-19,22,26,29H,5,9,13,15,20H2,1-2H3/b12-6+/t22-,26+,29-/m1/s1/i20D/t20?,22-,26+,29-.
What are the key properties of methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate?
methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 521.64 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 126652866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).