N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

C32H28ClN3O5 — CID 124559059

IUPACN-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N\NC(=O)CC4(C)OCCO4)(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C32H28ClN3O5/c1-18-11-12-19(33)15-24(18)36-29(38)27-26-20-7-3-5-9-22(20)32(28(27)30(36)39,23-10-6-4-8-21(23)26)17-34-35-25(37)16-31(2)40-13-14-41-31/h3-12,15,17,26-28H,13-14,16H2,1-2H3,(H,35,37)/b34-17-/t26?,27-,28+,32?/m1/s1
InChIKeyFASPZNBTIPVLPH-MASGQBSNSA-N
MW570.04 g/mol
LogP4.45
Rot. Bonds5

About N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (PubChem CID 124559059) has the molecular formula C32H28ClN3O5 and a molecular weight of 570.04 g/mol. Its IUPAC name is N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
PubChem CID124559059
Molecular FormulaC32H28ClN3O5
Molecular Weight570.04 g/mol
Exact Mass569.17
IUPAC NameN-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N\NC(=O)CC4(C)OCCO4)(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C32H28ClN3O5/c1-18-11-12-19(33)15-24(18)36-29(38)27-26-20-7-3-5-9-22(20)32(28(27)30(36)39,23-10-6-4-8-21(23)26)17-34-35-25(37)16-31(2)40-13-14-41-31/h3-12,15,17,26-28H,13-14,16H2,1-2H3,(H,35,37)/b34-17-/t26?,27-,28+,32?/m1/s1
InChIKeyFASPZNBTIPVLPH-MASGQBSNSA-N
XLogP4.45
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.04
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide with MolForge

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Related Compounds

2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]acetamide
CID 124559023
N-[(Z)-[(15S,19S)-17-(2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 124559048
N-[(Z)-[(15S,19R)-17-(2-cyanophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 124559051
N-[[17-(4-fluorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 3669867
N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 21370303
N-[(Z)-[(15R,19R)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 124558554
(15S,19S)-1-acetyl-17-(5-chloro-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1275062
N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126230983
N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126230987
2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]acetamide
CID 124528461
N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]furan-2-carboxamide
CID 124558668
N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 98155653

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The IUPAC name of N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (CID 124559059) is N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.
What is the SMILES notation for N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The canonical SMILES for N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is Cc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N\NC(=O)CC4(C)OCCO4)(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The InChIKey is FASPZNBTIPVLPH-MASGQBSNSA-N. The full InChI is InChI=1S/C32H28ClN3O5/c1-18-11-12-19(33)15-24(18)36-29(38)27-26-20-7-3-5-9-22(20)32(28(27)30(36)39,23-10-6-4-8-21(23)26)17-34-35-25(37)16-31(2)40-13-14-41-31/h3-12,15,17,26-28H,13-14,16H2,1-2H3,(H,35,37)/b34-17-/t26?,27-,28+,32?/m1/s1.
What are the key properties of N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide has a molecular weight of 570.04 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(15R,19R)-17-(5-chloro-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is sourced from PubChem (CID 124559059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).