(E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C38H55ClFN7O3 — CID 176703814

About (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176703814) has the molecular formula C38H55ClFN7O3 and a molecular weight of 712.36 g/mol. Its IUPAC name is (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176703814
• Molecular Formula: C38H55ClFN7O3
• Molecular Weight: 712.36 g/mol
• Exact Mass: 711.40
• IUPAC Name: (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CC/C(C)=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(OC)nc3c2CN(C)C(c2c(O)cccc2CC)C3)CCCN1.FC1CC2CCCN2C1
• InChI: InChI=1S/C31H43ClN6O3.C7H12FN/c1-8-19(3)26(30(40)36(4)5)28(32)23-18-38(15-11-14-33-23)29-21-17-37(6)24(16-22(21)34-31(35-29)41-7)27-20(9-2)12-10-13-25(27)39;8-6-4-7-2-1-3-9(7)5-6/h10,12-13,24,33,39H,8-9,11,14-18H2,1-7H3;6-7H,1-5H2/b26-19-,28-23+
• InChIKey: IBGCCSLERZUOAM-JAINKBFXSA-N
• XLogP: 5.74
• TPSA: 97.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.36
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176703814) is (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC/C(C)=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(OC)nc3c2CN(C)C(c2c(O)cccc2CC)C3)CCCN1.FC1CC2CCCN2C1.

What is the InChIKey of (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is IBGCCSLERZUOAM-JAINKBFXSA-N. The full InChI is InChI=1S/C31H43ClN6O3.C7H12FN/c1-8-19(3)26(30(40)36(4)5)28(32)23-18-38(15-11-14-33-23)29-21-17-37(6)24(16-22(21)34-31(35-29)41-7)27-20(9-2)12-10-13-25(27)39;8-6-4-7-2-1-3-9(7)5-6/h10,12-13,24,33,39H,8-9,11,14-18H2,1-7H3;6-7H,1-5H2/b26-19-,28-23+;.

What are the key properties of (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

(E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 712.36 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176703814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).