5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane

C65H95N11O6 — CID 142300686

IUPAC5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane
SMILESC/C=N/C=C(\C)c1cc2cc(C(=O)NC/C(C=O)=C(/C=C(/C)NC)OC)c(C)c(C(C)N3CCC(N(C)C)CC3)n2c1.CCC.Cc1cc(C)c(CNC(=O)c2cc3cc(C4CCNCC4)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1
InChIInChI=1S/C33H48N6O3.C29H39N5O3.C3H8/c1-10-35-18-22(2)26-16-29-17-30(33(41)36-19-27(21-40)31(42-9)15-23(3)34-6)24(4)32(39(29)20-26)25(5)38-13-11-28(12-14-38)37(7)8;1-18-13-19(2)32-29(36)26(18)16-31-28(35)25-15-24-14-23(22-5-7-30-8-6-22)17-34(24)27(20(25)3)21(4)33-9-11-37-12-10-33;1-3-2/h10,15-18,20-21,25,28,34H,11-14,19H2,1-9H3,(H,36,41);13-15,17,21-22,30H,5-12,16H2,1-4H3,(H,31,35)(H,32,36);3H2,1-2H3/b22-18+,23-15-,31-27+,35-10+;;
InChIKeyIEJLKPXMWBMRJP-AMTIPIMHSA-N
MW1126.55 g/mol
LogP9.50
Rot. Bonds18

About 5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane

5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane (PubChem CID 142300686) has the molecular formula C65H95N11O6 and a molecular weight of 1126.55 g/mol. Its IUPAC name is 5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane.

Molecular Properties

Compound Name5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane
PubChem CID142300686
Molecular FormulaC65H95N11O6
Molecular Weight1126.55 g/mol
Exact Mass1125.75
IUPAC Name5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane
SMILESC/C=N/C=C(\C)c1cc2cc(C(=O)NC/C(C=O)=C(/C=C(/C)NC)OC)c(C)c(C(C)N3CCC(N(C)C)CC3)n2c1.CCC.Cc1cc(C)c(CNC(=O)c2cc3cc(C4CCNCC4)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1
InChIInChI=1S/C33H48N6O3.C29H39N5O3.C3H8/c1-10-35-18-22(2)26-16-29-17-30(33(41)36-19-27(21-40)31(42-9)15-23(3)34-6)24(4)32(39(29)20-26)25(5)38-13-11-28(12-14-38)37(7)8;1-18-13-19(2)32-29(36)26(18)16-31-28(35)25-15-24-14-23(22-5-7-30-8-6-22)17-34(24)27(20(25)3)21(4)33-9-11-37-12-10-33;1-3-2/h10,15-18,20-21,25,28,34H,11-14,19H2,1-9H3,(H,36,41);13-15,17,21-22,30H,5-12,16H2,1-4H3,(H,31,35)(H,32,36);3H2,1-2H3/b22-18+,23-15-,31-27+,35-10+;;
InChIKeyIEJLKPXMWBMRJP-AMTIPIMHSA-N
XLogP9.50
TPSA181.55 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.55
LogP ≤ 59.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane?
The IUPAC name of 5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane (CID 142300686) is 5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane.
What is the SMILES notation for 5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane?
The canonical SMILES for 5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane is C/C=N/C=C(\C)c1cc2cc(C(=O)NC/C(C=O)=C(/C=C(/C)NC)OC)c(C)c(C(C)N3CCC(N(C)C)CC3)n2c1.CCC.Cc1cc(C)c(CNC(=O)c2cc3cc(C4CCNCC4)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1.
What is the InChIKey of 5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane?
The InChIKey is IEJLKPXMWBMRJP-AMTIPIMHSA-N. The full InChI is InChI=1S/C33H48N6O3.C29H39N5O3.C3H8/c1-10-35-18-22(2)26-16-29-17-30(33(41)36-19-27(21-40)31(42-9)15-23(3)34-6)24(4)32(39(29)20-26)25(5)38-13-11-28(12-14-38)37(7)8;1-18-13-19(2)32-29(36)26(18)16-31-28(35)25-15-24-14-23(22-5-7-30-8-6-22)17-34(24)27(20(25)3)21(4)33-9-11-37-12-10-33;1-3-2/h10,15-18,20-21,25,28,34H,11-14,19H2,1-9H3,(H,36,41);13-15,17,21-22,30H,5-12,16H2,1-4H3,(H,31,35)(H,32,36);3H2,1-2H3/b22-18+,23-15-,31-27+,35-10+;;.
What are the key properties of 5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane?
5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane has a molecular weight of 1126.55 g/mol, XLogP of 9.50, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-piperidin-4-ylindolizine-7-carboxamide;propane is sourced from PubChem (CID 142300686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).