(E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

C38H54ClFN6O3 — CID 176703671

About (E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

(E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 176703671) has the molecular formula C38H54ClFN6O3 and a molecular weight of 697.34 g/mol. Its IUPAC name is (E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

• Compound Name: (E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• PubChem CID: 176703671
• Molecular Formula: C38H54ClFN6O3
• Molecular Weight: 697.34 g/mol
• Exact Mass: 696.39
• IUPAC Name: (E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• SMILES: CC12CCCN1CC(F)C2.CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C(Cl)\C(C(=O)O)=C(/C)CC)C3)c2CN1C
• InChI: InChI=1S/C30H40ClN5O3.C8H14FN/c1-6-11-20-12-8-9-13-21(20)25-16-23-22(17-35(25)4)28(34-30(33-23)39-5)36-15-10-14-32-24(18-36)27(31)26(29(37)38)19(3)7-2;1-8-3-2-4-10(8)6-7(9)5-8/h8-9,12-13,25,32H,6-7,10-11,14-18H2,1-5H3,(H,37,38);7H,2-6H2,1H3/b26-19-,27-24+
• InChIKey: NTKACRWEQRBXGF-MCMXNXLYSA-N
• XLogP: 6.81
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.34
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The IUPAC name of (E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 176703671) is (E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

What is the SMILES notation for (E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The canonical SMILES for (E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is CC12CCCN1CC(F)C2.CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C(Cl)\C(C(=O)O)=C(/C)CC)C3)c2CN1C.

What is the InChIKey of (E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The InChIKey is NTKACRWEQRBXGF-MCMXNXLYSA-N. The full InChI is InChI=1S/C30H40ClN5O3.C8H14FN/c1-6-11-20-12-8-9-13-21(20)25-16-23-22(17-35(25)4)28(34-30(33-23)39-5)36-15-10-14-32-24(18-36)27(31)26(29(37)38)19(3)7-2;1-8-3-2-4-10(8)6-7(9)5-8/h8-9,12-13,25,32H,6-7,10-11,14-18H2,1-5H3,(H,37,38);7H,2-6H2,1H3/b26-19-,27-24+;.

What are the key properties of (E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

(E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 697.34 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 176703671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).