[(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate

C25H35ClN2O4 — CID 91326883

IUPAC[(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate
SMILESCCCCCc1c(Cl)nc2cc3c(c(C(C)(C)C)c2c1C)OC(C)(C)[C@H](O)[C@H]3OC(N)=O
InChIInChI=1S/C25H35ClN2O4/c1-8-9-10-11-14-13(2)17-16(28-22(14)26)12-15-19(18(17)24(3,4)5)32-25(6,7)21(29)20(15)31-23(27)30/h12,20-21,29H,8-11H2,1-7H3,(H2,27,30)/t20-,21+/m0/s1
InChIKeyVUCLRFLXMFOULW-LEWJYISDSA-N
MW463.02 g/mol
LogP5.90
Rot. Bonds5

About [(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate

[(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate (PubChem CID 91326883) has the molecular formula C25H35ClN2O4 and a molecular weight of 463.02 g/mol. Its IUPAC name is [(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate.

Molecular Properties

Compound Name[(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate
PubChem CID91326883
Molecular FormulaC25H35ClN2O4
Molecular Weight463.02 g/mol
Exact Mass462.23
IUPAC Name[(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate
SMILESCCCCCc1c(Cl)nc2cc3c(c(C(C)(C)C)c2c1C)OC(C)(C)[C@H](O)[C@H]3OC(N)=O
InChIInChI=1S/C25H35ClN2O4/c1-8-9-10-11-14-13(2)17-16(28-22(14)26)12-15-19(18(17)24(3,4)5)32-25(6,7)21(29)20(15)31-23(27)30/h12,20-21,29H,8-11H2,1-7H3,(H2,27,30)/t20-,21+/m0/s1
InChIKeyVUCLRFLXMFOULW-LEWJYISDSA-N
XLogP5.90
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate?
The IUPAC name of [(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate (CID 91326883) is [(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate.
What is the SMILES notation for [(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate?
The canonical SMILES for [(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate is CCCCCc1c(Cl)nc2cc3c(c(C(C)(C)C)c2c1C)OC(C)(C)[C@H](O)[C@H]3OC(N)=O.
What is the InChIKey of [(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate?
The InChIKey is VUCLRFLXMFOULW-LEWJYISDSA-N. The full InChI is InChI=1S/C25H35ClN2O4/c1-8-9-10-11-14-13(2)17-16(28-22(14)26)12-15-19(18(17)24(3,4)5)32-25(6,7)21(29)20(15)31-23(27)30/h12,20-21,29H,8-11H2,1-7H3,(H2,27,30)/t20-,21+/m0/s1.
What are the key properties of [(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate?
[(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate has a molecular weight of 463.02 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate is sourced from PubChem (CID 91326883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).