10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C26H31N3O — CID 73407656

IUPAC10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCc1ccc2c(c1)N1CCC(=O)NC1(C=CC=Cc1ccc(N(C)C)cc1)C2(C)C
InChIInChI=1S/C26H31N3O/c1-19-9-14-22-23(18-19)29-17-15-24(30)27-26(29,25(22,2)3)16-7-6-8-20-10-12-21(13-11-20)28(4)5/h6-14,16,18H,15,17H2,1-5H3,(H,27,30)
InChIKeyNIGJVUTUUYFVFG-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.64
Rot. Bonds4

About 10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 73407656) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID73407656
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCc1ccc2c(c1)N1CCC(=O)NC1(C=CC=Cc1ccc(N(C)C)cc1)C2(C)C
InChIInChI=1S/C26H31N3O/c1-19-9-14-22-23(18-19)29-17-15-24(30)27-26(29,25(22,2)3)16-7-6-8-20-10-12-21(13-11-20)28(4)5/h6-14,16,18H,15,17H2,1-5H3,(H,27,30)
InChIKeyNIGJVUTUUYFVFG-UHFFFAOYSA-N
XLogP4.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of 10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 73407656) is 10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for 10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for 10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is Cc1ccc2c(c1)N1CCC(=O)NC1(C=CC=Cc1ccc(N(C)C)cc1)C2(C)C.
What is the InChIKey of 10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is NIGJVUTUUYFVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-19-9-14-22-23(18-19)29-17-15-24(30)27-26(29,25(22,2)3)16-7-6-8-20-10-12-21(13-11-20)28(4)5/h6-14,16,18H,15,17H2,1-5H3,(H,27,30).
What are the key properties of 10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 401.55 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 73407656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).