N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide

C32H37N7O3 — CID 167049909

IUPACN-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide
SMILESC=CC(=O)NC(/C=C(\C)Nc1nc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C)cn(C)c1=O)=C/C
InChIInChI=1S/C32H37N7O3/c1-8-22(35-27(40)9-2)14-19(3)34-28-31(42)37(7)18-24(36-28)23-10-11-33-29(20(23)4)39-13-12-38-25(30(39)41)15-21-16-32(5,6)17-26(21)38/h8-11,14-15,18H,2,12-13,16-17H2,1,3-7H3,(H,34,36)(H,35,40)/b19-14+,22-8+
InChIKeyIHYRXBBFPTYMSD-WEQVBKHQSA-N
MW567.69 g/mol
LogP4.26
Rot. Bonds7

About N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide

N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide (PubChem CID 167049909) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide
PubChem CID167049909
Molecular FormulaC32H37N7O3
Molecular Weight567.69 g/mol
Exact Mass567.30
IUPAC NameN-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide
SMILESC=CC(=O)NC(/C=C(\C)Nc1nc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C)cn(C)c1=O)=C/C
InChIInChI=1S/C32H37N7O3/c1-8-22(35-27(40)9-2)14-19(3)34-28-31(42)37(7)18-24(36-28)23-10-11-33-29(20(23)4)39-13-12-38-25(30(39)41)15-21-16-32(5,6)17-26(21)38/h8-11,14-15,18H,2,12-13,16-17H2,1,3-7H3,(H,34,36)(H,35,40)/b19-14+,22-8+
InChIKeyIHYRXBBFPTYMSD-WEQVBKHQSA-N
XLogP4.26
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide?
The IUPAC name of N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide (CID 167049909) is N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide?
The canonical SMILES for N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide is C=CC(=O)NC(/C=C(\C)Nc1nc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C)cn(C)c1=O)=C/C.
What is the InChIKey of N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide?
The InChIKey is IHYRXBBFPTYMSD-WEQVBKHQSA-N. The full InChI is InChI=1S/C32H37N7O3/c1-8-22(35-27(40)9-2)14-19(3)34-28-31(42)37(7)18-24(36-28)23-10-11-33-29(20(23)4)39-13-12-38-25(30(39)41)15-21-16-32(5,6)17-26(21)38/h8-11,14-15,18H,2,12-13,16-17H2,1,3-7H3,(H,34,36)(H,35,40)/b19-14+,22-8+.
What are the key properties of N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide?
N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide has a molecular weight of 567.69 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]hexa-2,4-dien-3-yl]prop-2-enamide is sourced from PubChem (CID 167049909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).