(6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline

C29H26N4O3 — CID 69095283

IUPAC(6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline
SMILESCON1c2ccc(-c3[nH]ncc3-c3nc4ccccc4o3)cc2C(C)(C)[C@H]2COc3ccccc3[C@H]21
InChIInChI=1S/C29H26N4O3/c1-29(2)20-14-17(26-19(15-30-32-26)28-31-22-9-5-7-11-25(22)36-28)12-13-23(20)33(34-3)27-18-8-4-6-10-24(18)35-16-21(27)29/h4-15,21,27H,16H2,1-3H3,(H,30,32)/t21-,27+/m0/s1
InChIKeyPMRPDVAQKANWTG-KDYSTLNUSA-N
MW478.55 g/mol
LogP6.29
Rot. Bonds3

About (6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline

(6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline (PubChem CID 69095283) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is (6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline.

Molecular Properties

Compound Name(6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline
PubChem CID69095283
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name(6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline
SMILESCON1c2ccc(-c3[nH]ncc3-c3nc4ccccc4o3)cc2C(C)(C)[C@H]2COc3ccccc3[C@H]21
InChIInChI=1S/C29H26N4O3/c1-29(2)20-14-17(26-19(15-30-32-26)28-31-22-9-5-7-11-25(22)36-28)12-13-23(20)33(34-3)27-18-8-4-6-10-24(18)35-16-21(27)29/h4-15,21,27H,16H2,1-3H3,(H,30,32)/t21-,27+/m0/s1
InChIKeyPMRPDVAQKANWTG-KDYSTLNUSA-N
XLogP6.29
TPSA76.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline?
The IUPAC name of (6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline (CID 69095283) is (6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline.
What is the SMILES notation for (6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline?
The canonical SMILES for (6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline is CON1c2ccc(-c3[nH]ncc3-c3nc4ccccc4o3)cc2C(C)(C)[C@H]2COc3ccccc3[C@H]21.
What is the InChIKey of (6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline?
The InChIKey is PMRPDVAQKANWTG-KDYSTLNUSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-29(2)20-14-17(26-19(15-30-32-26)28-31-22-9-5-7-11-25(22)36-28)12-13-23(20)33(34-3)27-18-8-4-6-10-24(18)35-16-21(27)29/h4-15,21,27H,16H2,1-3H3,(H,30,32)/t21-,27+/m0/s1.
What are the key properties of (6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline?
(6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline has a molecular weight of 478.55 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline is sourced from PubChem (CID 69095283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).