4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol

C27H29N3O — CID 136613386

IUPAC4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol
SMILESCCC(CC)N1Cc2nc(-c3ccc(O)cc3)nc(-c3ccccccccc3)c2C1
InChIInChI=1S/C27H29N3O/c1-3-22(4-2)30-18-24-25(19-30)28-27(21-14-16-23(31)17-15-21)29-26(24)20-12-10-8-6-5-7-9-11-13-20/h5-17,22,31H,3-4,18-19H2,1-2H3/b6-5-,7-5-,8-6-,9-7+,10-8+,11-9+,12-10+,13-11-,20-12+,20-13+
InChIKeyDQUOBFPJGBJDQY-HNRIEHOZSA-N
MW411.55 g/mol
LogP6.14
Rot. Bonds5

About 4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol

4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol (PubChem CID 136613386) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol
PubChem CID136613386
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol
SMILESCCC(CC)N1Cc2nc(-c3ccc(O)cc3)nc(-c3ccccccccc3)c2C1
InChIInChI=1S/C27H29N3O/c1-3-22(4-2)30-18-24-25(19-30)28-27(21-14-16-23(31)17-15-21)29-26(24)20-12-10-8-6-5-7-9-11-13-20/h5-17,22,31H,3-4,18-19H2,1-2H3/b6-5-,7-5-,8-6-,9-7+,10-8+,11-9+,12-10+,13-11-,20-12+,20-13+
InChIKeyDQUOBFPJGBJDQY-HNRIEHOZSA-N
XLogP6.14
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol?
The IUPAC name of 4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol (CID 136613386) is 4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol is CCC(CC)N1Cc2nc(-c3ccc(O)cc3)nc(-c3ccccccccc3)c2C1.
What is the InChIKey of 4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol?
The InChIKey is DQUOBFPJGBJDQY-HNRIEHOZSA-N. The full InChI is InChI=1S/C27H29N3O/c1-3-22(4-2)30-18-24-25(19-30)28-27(21-14-16-23(31)17-15-21)29-26(24)20-12-10-8-6-5-7-9-11-13-20/h5-17,22,31H,3-4,18-19H2,1-2H3/b6-5-,7-5-,8-6-,9-7+,10-8+,11-9+,12-10+,13-11-,20-12+,20-13+.
What are the key properties of 4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol?
4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol has a molecular weight of 411.55 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclodecapentaenyl)-6-pentan-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 136613386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).