2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline

C24H26N4O2 — CID 98088929

IUPAC2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2c2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)C1
InChIInChI=1S/C24H26N4O2/c1-23(2)12-18-13-24(3,14-23)15-27(18)22-19-6-4-5-7-20(19)25-21(26-22)16-8-10-17(11-9-16)28(29)30/h4-11,18H,12-15H2,1-3H3/t18-,24+/m1/s1
InChIKeyGOEOGIUQQGWDHE-KOSHJBKYSA-N
MW402.50 g/mol
LogP5.61
Rot. Bonds3

About 2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline

2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline (PubChem CID 98088929) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline.

Molecular Properties

Compound Name2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline
PubChem CID98088929
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2c2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)C1
InChIInChI=1S/C24H26N4O2/c1-23(2)12-18-13-24(3,14-23)15-27(18)22-19-6-4-5-7-20(19)25-21(26-22)16-8-10-17(11-9-16)28(29)30/h4-11,18H,12-15H2,1-3H3/t18-,24+/m1/s1
InChIKeyGOEOGIUQQGWDHE-KOSHJBKYSA-N
XLogP5.61
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline
CID 6565616
4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline
CID 1418966
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061
4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline
CID 71454922
(1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane
CID 98108756
N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23488282
N-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23477958
1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane
CID 23492824
6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 23489702
3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one
CID 10472268
N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23492805
N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine
CID 1187236

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline?
The IUPAC name of 2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline (CID 98088929) is 2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline.
What is the SMILES notation for 2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline?
The canonical SMILES for 2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline is CC1(C)C[C@@H]2C[C@](C)(CN2c2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)C1.
What is the InChIKey of 2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline?
The InChIKey is GOEOGIUQQGWDHE-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-23(2)12-18-13-24(3,14-23)15-27(18)22-19-6-4-5-7-20(19)25-21(26-22)16-8-10-17(11-9-16)28(29)30/h4-11,18H,12-15H2,1-3H3/t18-,24+/m1/s1.
What are the key properties of 2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline?
2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline has a molecular weight of 402.50 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline is sourced from PubChem (CID 98088929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).