(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde

C33H49N5O5 — CID 144657737

IUPAC(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde
SMILESC1CC2CCCC(C1)C2.C=O.CC(C)C(CN)O/N=C(\C(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3)c1=O
InChIInChI=1S/C23H31N5O4.C9H16.CH2O/c1-13(2)19(12-24)32-27-21(23(30)31)20-22(29)28(18-9-4-3-8-17(18)26-20)16-10-14-6-5-7-15(11-16)25-14;1-3-8-5-2-6-9(4-1)7-8;1-2/h3-4,8-9,13-16,19,25H,5-7,10-12,24H2,1-2H3,(H,30,31);8-9H,1-7H2;1H2/b27-21-;;
InChIKeyAWWXNUBLEYFOQO-QJRDBELESA-N
MW595.79 g/mol
LogP4.82
Rot. Bonds7

About (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde

(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde (PubChem CID 144657737) has the molecular formula C33H49N5O5 and a molecular weight of 595.79 g/mol. Its IUPAC name is (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde.

Molecular Properties

Compound Name(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde
PubChem CID144657737
Molecular FormulaC33H49N5O5
Molecular Weight595.79 g/mol
Exact Mass595.37
IUPAC Name(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde
SMILESC1CC2CCCC(C1)C2.C=O.CC(C)C(CN)O/N=C(\C(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3)c1=O
InChIInChI=1S/C23H31N5O4.C9H16.CH2O/c1-13(2)19(12-24)32-27-21(23(30)31)20-22(29)28(18-9-4-3-8-17(18)26-20)16-10-14-6-5-7-15(11-16)25-14;1-3-8-5-2-6-9(4-1)7-8;1-2/h3-4,8-9,13-16,19,25H,5-7,10-12,24H2,1-2H3,(H,30,31);8-9H,1-7H2;1H2/b27-21-;;
InChIKeyAWWXNUBLEYFOQO-QJRDBELESA-N
XLogP4.82
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.79
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde?
The IUPAC name of (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde (CID 144657737) is (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde.
What is the SMILES notation for (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde?
The canonical SMILES for (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde is C1CC2CCCC(C1)C2.C=O.CC(C)C(CN)O/N=C(\C(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3)c1=O.
What is the InChIKey of (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde?
The InChIKey is AWWXNUBLEYFOQO-QJRDBELESA-N. The full InChI is InChI=1S/C23H31N5O4.C9H16.CH2O/c1-13(2)19(12-24)32-27-21(23(30)31)20-22(29)28(18-9-4-3-8-17(18)26-20)16-10-14-6-5-7-15(11-16)25-14;1-3-8-5-2-6-9(4-1)7-8;1-2/h3-4,8-9,13-16,19,25H,5-7,10-12,24H2,1-2H3,(H,30,31);8-9H,1-7H2;1H2/b27-21-;;.
What are the key properties of (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde?
(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde has a molecular weight of 595.79 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde is sourced from PubChem (CID 144657737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).