[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone

C27H30ClN7O2 — CID 166813391

IUPAC[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)[C@H]2CCN(c3c(Cl)cnc4cc(-c5ncco5)ccc34)C[C@H]2C)CCN1/C(=N/[H])C1CC1
InChIInChI=1S/C27H30ClN7O2/c1-16-14-33(24-20-5-4-18(26-31-7-11-37-26)12-22(20)32-13-21(24)28)8-6-19(16)27(36)34-9-10-35(23(29)15-34)25(30)17-2-3-17/h4-5,7,11-13,16-17,19,29-30H,2-3,6,8-10,14-15H2,1H3/b29-23+,30-25+/t16-,19+/m1/s1
InChIKeyBTHPTYWLNQAPCV-GKYYSCIJSA-N
MW520.04 g/mol
LogP4.51
Rot. Bonds4

About [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone

[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone (PubChem CID 166813391) has the molecular formula C27H30ClN7O2 and a molecular weight of 520.04 g/mol. Its IUPAC name is [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone
PubChem CID166813391
Molecular FormulaC27H30ClN7O2
Molecular Weight520.04 g/mol
Exact Mass519.21
IUPAC Name[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)[C@H]2CCN(c3c(Cl)cnc4cc(-c5ncco5)ccc34)C[C@H]2C)CCN1/C(=N/[H])C1CC1
InChIInChI=1S/C27H30ClN7O2/c1-16-14-33(24-20-5-4-18(26-31-7-11-37-26)12-22(20)32-13-21(24)28)8-6-19(16)27(36)34-9-10-35(23(29)15-34)25(30)17-2-3-17/h4-5,7,11-13,16-17,19,29-30H,2-3,6,8-10,14-15H2,1H3/b29-23+,30-25+/t16-,19+/m1/s1
InChIKeyBTHPTYWLNQAPCV-GKYYSCIJSA-N
XLogP4.51
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.04
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone?
The IUPAC name of [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone (CID 166813391) is [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone?
The canonical SMILES for [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone is [H]/N=C1\CN(C(=O)[C@H]2CCN(c3c(Cl)cnc4cc(-c5ncco5)ccc34)C[C@H]2C)CCN1/C(=N/[H])C1CC1.
What is the InChIKey of [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone?
The InChIKey is BTHPTYWLNQAPCV-GKYYSCIJSA-N. The full InChI is InChI=1S/C27H30ClN7O2/c1-16-14-33(24-20-5-4-18(26-31-7-11-37-26)12-22(20)32-13-21(24)28)8-6-19(16)27(36)34-9-10-35(23(29)15-34)25(30)17-2-3-17/h4-5,7,11-13,16-17,19,29-30H,2-3,6,8-10,14-15H2,1H3/b29-23+,30-25+/t16-,19+/m1/s1.
What are the key properties of [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone?
[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone has a molecular weight of 520.04 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[4-(cyclopropanecarboximidoyl)-3-iminopiperazin-1-yl]methanone is sourced from PubChem (CID 166813391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).