2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide

C50H52N10O10 — CID 129243380

IUPAC2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cc(OC)ncc3-c3c(C(=O)Nc4nc5ccc6c(c5n4[C@@H]4CCCCN(C(=O)C=C)C4)OCCO6)ccnc3OC)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C50H52N10O10/c1-5-39(61)57-19-9-7-11-29(27-57)59-42-34(13-15-36-44(42)69-23-21-67-36)53-49(59)55-46(63)31-17-18-51-48(66-4)41(31)33-26-52-38(65-3)25-32(33)47(64)56-50-54-35-14-16-37-45(70-24-22-68-37)43(35)60(50)30-12-8-10-20-58(28-30)40(62)6-2/h5-6,13-18,25-26,29-30H,1-2,7-12,19-24,27-28H2,3-4H3,(H,53,55,63)(H,54,56,64)/t29-,30-/m1/s1
InChIKeyOVBFDQADGVPAGQ-LOYHVIPDSA-N
MW953.03 g/mol
LogP6.39
Rot. Bonds11

About 2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide

2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide (PubChem CID 129243380) has the molecular formula C50H52N10O10 and a molecular weight of 953.03 g/mol. Its IUPAC name is 2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide
PubChem CID129243380
Molecular FormulaC50H52N10O10
Molecular Weight953.03 g/mol
Exact Mass952.39
IUPAC Name2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cc(OC)ncc3-c3c(C(=O)Nc4nc5ccc6c(c5n4[C@@H]4CCCCN(C(=O)C=C)C4)OCCO6)ccnc3OC)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C50H52N10O10/c1-5-39(61)57-19-9-7-11-29(27-57)59-42-34(13-15-36-44(42)69-23-21-67-36)53-49(59)55-46(63)31-17-18-51-48(66-4)41(31)33-26-52-38(65-3)25-32(33)47(64)56-50-54-35-14-16-37-45(70-24-22-68-37)43(35)60(50)30-12-8-10-20-58(28-30)40(62)6-2/h5-6,13-18,25-26,29-30H,1-2,7-12,19-24,27-28H2,3-4H3,(H,53,55,63)(H,54,56,64)/t29-,30-/m1/s1
InChIKeyOVBFDQADGVPAGQ-LOYHVIPDSA-N
XLogP6.39
TPSA215.62 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.03
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide (CID 129243380) is 2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cc(OC)ncc3-c3c(C(=O)Nc4nc5ccc6c(c5n4[C@@H]4CCCCN(C(=O)C=C)C4)OCCO6)ccnc3OC)nc3ccc4c(c32)OCCO4)C1.
What is the InChIKey of 2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide?
The InChIKey is OVBFDQADGVPAGQ-LOYHVIPDSA-N. The full InChI is InChI=1S/C50H52N10O10/c1-5-39(61)57-19-9-7-11-29(27-57)59-42-34(13-15-36-44(42)69-23-21-67-36)53-49(59)55-46(63)31-17-18-51-48(66-4)41(31)33-26-52-38(65-3)25-32(33)47(64)56-50-54-35-14-16-37-45(70-24-22-68-37)43(35)60(50)30-12-8-10-20-58(28-30)40(62)6-2/h5-6,13-18,25-26,29-30H,1-2,7-12,19-24,27-28H2,3-4H3,(H,53,55,63)(H,54,56,64)/t29-,30-/m1/s1.
What are the key properties of 2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide?
2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide has a molecular weight of 953.03 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[6-methoxy-4-[[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-3-pyridinyl]-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 129243380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).