(9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one

C25H37N3O2 — CID 146191409

IUPAC(9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one
SMILESC/C(=C\C=C\C(C)c1ccnc(N(C)C)n1)[C@H]1OC(=O)CCCCCC/C=C/[C@@H]1C
InChIInChI=1S/C25H37N3O2/c1-19(22-17-18-26-25(27-22)28(4)5)14-12-15-21(3)24-20(2)13-10-8-6-7-9-11-16-23(29)30-24/h10,12-15,17-20,24H,6-9,11,16H2,1-5H3/b13-10+,14-12+,21-15+/t19?,20-,24-/m0/s1
InChIKeyDENFUZVFILZNKM-ZKKLSMADSA-N
MW411.59 g/mol
LogP5.61
Rot. Bonds5

About (9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one

(9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one (PubChem CID 146191409) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is (9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one
PubChem CID146191409
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name(9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one
SMILESC/C(=C\C=C\C(C)c1ccnc(N(C)C)n1)[C@H]1OC(=O)CCCCCC/C=C/[C@@H]1C
InChIInChI=1S/C25H37N3O2/c1-19(22-17-18-26-25(27-22)28(4)5)14-12-15-21(3)24-20(2)13-10-8-6-7-9-11-16-23(29)30-24/h10,12-15,17-20,24H,6-9,11,16H2,1-5H3/b13-10+,14-12+,21-15+/t19?,20-,24-/m0/s1
InChIKeyDENFUZVFILZNKM-ZKKLSMADSA-N
XLogP5.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one (CID 146191409) is (9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one is C/C(=C\C=C\C(C)c1ccnc(N(C)C)n1)[C@H]1OC(=O)CCCCCC/C=C/[C@@H]1C.
What is the InChIKey of (9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
The InChIKey is DENFUZVFILZNKM-ZKKLSMADSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-19(22-17-18-26-25(27-22)28(4)5)14-12-15-21(3)24-20(2)13-10-8-6-7-9-11-16-23(29)30-24/h10,12-15,17-20,24H,6-9,11,16H2,1-5H3/b13-10+,14-12+,21-15+/t19?,20-,24-/m0/s1.
What are the key properties of (9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
(9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one has a molecular weight of 411.59 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11S,12S)-12-[(2E,4E)-6-[2-(dimethylamino)pyrimidin-4-yl]hepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 146191409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).