(5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C26H23N5O — CID 1273315

IUPAC(5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C26H23N5O/c1-26(2)13-19-22-18-6-4-3-5-15(18)11-12-20(22)27-24(23(19)21(32)14-26)16-7-9-17(10-8-16)25-28-30-31-29-25/h3-12,24,27H,13-14H2,1-2H3,(H,28,29,30,31)/t24-/m0/s1
InChIKeyMOANWOXZSBRKHF-DEOSSOPVSA-N
MW421.50 g/mol
LogP5.33
Rot. Bonds2

About (5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

(5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 1273315) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is (5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID1273315
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name(5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C26H23N5O/c1-26(2)13-19-22-18-6-4-3-5-15(18)11-12-20(22)27-24(23(19)21(32)14-26)16-7-9-17(10-8-16)25-28-30-31-29-25/h3-12,24,27H,13-14H2,1-2H3,(H,28,29,30,31)/t24-/m0/s1
InChIKeyMOANWOXZSBRKHF-DEOSSOPVSA-N
XLogP5.33
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3378842
(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653
2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2849205
(5R)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 97037881
(5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1068632
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2848940
(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1235269
(5R)-2,2-dimethyl-5-thiophen-2-yl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1043521
[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] acetate
CID 1079452
2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2833872
2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3107511
(5S)-2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1016486

Frequently Asked Questions

What is the IUPAC name of (5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of (5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 1273315) is (5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for (5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for (5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of (5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is MOANWOXZSBRKHF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23N5O/c1-26(2)13-19-22-18-6-4-3-5-15(18)11-12-20(22)27-24(23(19)21(32)14-26)16-7-9-17(10-8-16)25-28-30-31-29-25/h3-12,24,27H,13-14H2,1-2H3,(H,28,29,30,31)/t24-/m0/s1.
What are the key properties of (5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
(5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 421.50 g/mol, XLogP of 5.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 1273315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).