(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide

C33H45FN6O3 — CID 142979123

IUPAC(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide
SMILESCOc1ccc(CCn2c(=O)[nH]c3cc(N/C(=N/[C@H]4C[C@@H](C)C(C)(C)C[C@@H]4C)N4CCN[C@@H](C)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C33H45FN6O3/c1-20-18-33(4,5)21(2)15-28(20)37-31(39-14-12-35-22(3)19-39)36-24-8-10-26-29(16-24)38-32(42)40(30(26)41)13-11-23-7-9-25(43-6)17-27(23)34/h7-10,16-17,20-22,28,35H,11-15,18-19H2,1-6H3,(H,36,37)(H,38,42)/t20-,21+,22-,28-/m0/s1
InChIKeyIXDAETUKUCJBHK-QBMQIYCRSA-N
MW592.76 g/mol
LogP4.60
Rot. Bonds6

About (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide

(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide (PubChem CID 142979123) has the molecular formula C33H45FN6O3 and a molecular weight of 592.76 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide
PubChem CID142979123
Molecular FormulaC33H45FN6O3
Molecular Weight592.76 g/mol
Exact Mass592.35
IUPAC Name(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide
SMILESCOc1ccc(CCn2c(=O)[nH]c3cc(N/C(=N/[C@H]4C[C@@H](C)C(C)(C)C[C@@H]4C)N4CCN[C@@H](C)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C33H45FN6O3/c1-20-18-33(4,5)21(2)15-28(20)37-31(39-14-12-35-22(3)19-39)36-24-8-10-26-29(16-24)38-32(42)40(30(26)41)13-11-23-7-9-25(43-6)17-27(23)34/h7-10,16-17,20-22,28,35H,11-15,18-19H2,1-6H3,(H,36,37)(H,38,42)/t20-,21+,22-,28-/m0/s1
InChIKeyIXDAETUKUCJBHK-QBMQIYCRSA-N
XLogP4.60
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.76
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide?
The IUPAC name of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide (CID 142979123) is (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide is COc1ccc(CCn2c(=O)[nH]c3cc(N/C(=N/[C@H]4C[C@@H](C)C(C)(C)C[C@@H]4C)N4CCN[C@@H](C)C4)ccc3c2=O)c(F)c1.
What is the InChIKey of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide?
The InChIKey is IXDAETUKUCJBHK-QBMQIYCRSA-N. The full InChI is InChI=1S/C33H45FN6O3/c1-20-18-33(4,5)21(2)15-28(20)37-31(39-14-12-35-22(3)19-39)36-24-8-10-26-29(16-24)38-32(42)40(30(26)41)13-11-23-7-9-25(43-6)17-27(23)34/h7-10,16-17,20-22,28,35H,11-15,18-19H2,1-6H3,(H,36,37)(H,38,42)/t20-,21+,22-,28-/m0/s1.
What are the key properties of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide?
(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide has a molecular weight of 592.76 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide is sourced from PubChem (CID 142979123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).