5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide

C45H51N7O5 — CID 138733594

IUPAC5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc3cc(-c4cnn(C5CCNCC5)c4)cn3c(C(C)c3cc(O)c4c5c3C[C@@H]3[C@@H]6C=C[C@H](O)[C@H](O4)[C@]56CCN3C)c2C)c(=O)[nH]1
InChIInChI=1S/C45H51N7O5/c1-23-14-24(2)49-44(56)34(23)20-47-43(55)32-16-30-15-27(28-19-48-52(22-28)29-8-11-46-12-9-29)21-51(30)40(26(32)4)25(3)31-18-38(54)41-39-33(31)17-36-35-6-7-37(53)42(57-41)45(35,39)10-13-50(36)5/h6-7,14-16,18-19,21-22,25,29,35-37,42,46,53-54H,8-13,17,20H2,1-5H3,(H,47,55)(H,49,56)/t25?,35-,36+,37-,42-,45-/m0/s1
InChIKeyCMYMXEDSPYISTM-SOOWKBDFSA-N
MW769.95 g/mol
LogP4.93
Rot. Bonds7

About 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide

5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide (PubChem CID 138733594) has the molecular formula C45H51N7O5 and a molecular weight of 769.95 g/mol. Its IUPAC name is 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide.

Molecular Properties

Compound Name5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide
PubChem CID138733594
Molecular FormulaC45H51N7O5
Molecular Weight769.95 g/mol
Exact Mass769.40
IUPAC Name5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc3cc(-c4cnn(C5CCNCC5)c4)cn3c(C(C)c3cc(O)c4c5c3C[C@@H]3[C@@H]6C=C[C@H](O)[C@H](O4)[C@]56CCN3C)c2C)c(=O)[nH]1
InChIInChI=1S/C45H51N7O5/c1-23-14-24(2)49-44(56)34(23)20-47-43(55)32-16-30-15-27(28-19-48-52(22-28)29-8-11-46-12-9-29)21-51(30)40(26(32)4)25(3)31-18-38(54)41-39-33(31)17-36-35-6-7-37(53)42(57-41)45(35,39)10-13-50(36)5/h6-7,14-16,18-19,21-22,25,29,35-37,42,46,53-54H,8-13,17,20H2,1-5H3,(H,47,55)(H,49,56)/t25?,35-,36+,37-,42-,45-/m0/s1
InChIKeyCMYMXEDSPYISTM-SOOWKBDFSA-N
XLogP4.93
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.95
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide?
The IUPAC name of 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide (CID 138733594) is 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide.
What is the SMILES notation for 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide?
The canonical SMILES for 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide is Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cnn(C5CCNCC5)c4)cn3c(C(C)c3cc(O)c4c5c3C[C@@H]3[C@@H]6C=C[C@H](O)[C@H](O4)[C@]56CCN3C)c2C)c(=O)[nH]1.
What is the InChIKey of 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide?
The InChIKey is CMYMXEDSPYISTM-SOOWKBDFSA-N. The full InChI is InChI=1S/C45H51N7O5/c1-23-14-24(2)49-44(56)34(23)20-47-43(55)32-16-30-15-27(28-19-48-52(22-28)29-8-11-46-12-9-29)21-51(30)40(26(32)4)25(3)31-18-38(54)41-39-33(31)17-36-35-6-7-37(53)42(57-41)45(35,39)10-13-50(36)5/h6-7,14-16,18-19,21-22,25,29,35-37,42,46,53-54H,8-13,17,20H2,1-5H3,(H,47,55)(H,49,56)/t25?,35-,36+,37-,42-,45-/m0/s1.
What are the key properties of 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide?
5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide has a molecular weight of 769.95 g/mol, XLogP of 4.93, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)indolizine-7-carboxamide is sourced from PubChem (CID 138733594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).