CID 158291014

C47H161BF2N4NaO2 — CID 158291014

IUPAC—
SMILESC.O=C(c1c(C2CC2)ccn2cncc12)C1CCC(c2ccccc2F)CC1.OC(c1c(C2CC2)ccn2cncc12)C1CCC(c2ccccc2F)CC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H-].[Na+]
InChIInChI=1S/C23H25FN2O.C23H23FN2O.CH4.B.Na.54H2.H/c2*24-20-4-2-1-3-18(20)15-7-9-17(10-8-15)23(27)22-19(16-5-6-16)11-12-26-14-25-13-21(22)26;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4,11-17,23,27H,5-10H2;1-4,11-17H,5-10H2;1H4;;;54*1H;/q;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;;54*1+1D;
InChIKeyMJLYJPJCHWHOPP-CRZJNRPCSA-N
MW995.29 g/mol
LogP21.52
Rot. Bonds8

About CID 158291014

CID 158291014 (PubChem CID 158291014) has the molecular formula C47H161BF2N4NaO2 and a molecular weight of 995.29 g/mol.

Molecular Properties

Compound NameCID 158291014
PubChem CID158291014
Molecular FormulaC47H161BF2N4NaO2
Molecular Weight995.29 g/mol
Exact Mass994.94
IUPAC Name—
SMILESC.O=C(c1c(C2CC2)ccn2cncc12)C1CCC(c2ccccc2F)CC1.OC(c1c(C2CC2)ccn2cncc12)C1CCC(c2ccccc2F)CC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H-].[Na+]
InChIInChI=1S/C23H25FN2O.C23H23FN2O.CH4.B.Na.54H2.H/c2*24-20-4-2-1-3-18(20)15-7-9-17(10-8-15)23(27)22-19(16-5-6-16)11-12-26-14-25-13-21(22)26;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4,11-17,23,27H,5-10H2;1-4,11-17H,5-10H2;1H4;;;54*1H;/q;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;;54*1+1D;
InChIKeyMJLYJPJCHWHOPP-CRZJNRPCSA-N
XLogP21.52
TPSA71.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.29
LogP ≤ 521.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(4-naphthalen-1-ylcyclohexyl)methanol
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[4-[(E)-but-2-en-2-yl]cyclohexyl]-(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)methanone
CID 142308198
(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-[4-(3-fluorophenyl)cyclohexyl]methanone
CID 134381318
(S)-(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(oxan-4-yl)methanol
CID 155329615
(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-[4-(furan-3-yl)cyclohexyl]methanol
CID 134381555
(S)-(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-phenylpiperidin-4-yl)methanol;(R)-(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-phenylpiperidin-4-yl)methanol
CID 159413403
(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(4-naphthalen-2-ylcyclohexyl)methanol
CID 134381560
CID 160925822
CID 160925822
(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(4-quinolin-5-ylcyclohexyl)methanol
CID 134381125
(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-[4-(4-methylphenyl)cyclohexyl]methanone;hydrofluoride
CID 142308373
(S)-(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-[4-(3-methylphenyl)cyclohexyl]methanol
CID 134381079
[4-(4-chlorophenyl)cyclohexyl]-(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)methanol;dohecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101-henpentacontayne
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Frequently Asked Questions

What is the IUPAC name of CID 158291014?
The IUPAC name of CID 158291014 (CID 158291014) is not available.
What is the SMILES notation for CID 158291014?
The canonical SMILES for CID 158291014 is C.O=C(c1c(C2CC2)ccn2cncc12)C1CCC(c2ccccc2F)CC1.OC(c1c(C2CC2)ccn2cncc12)C1CCC(c2ccccc2F)CC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H-].[Na+].
What is the InChIKey of CID 158291014?
The InChIKey is MJLYJPJCHWHOPP-CRZJNRPCSA-N. The full InChI is InChI=1S/C23H25FN2O.C23H23FN2O.CH4.B.Na.54H2.H/c2*24-20-4-2-1-3-18(20)15-7-9-17(10-8-15)23(27)22-19(16-5-6-16)11-12-26-14-25-13-21(22)26;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4,11-17,23,27H,5-10H2;1-4,11-17H,5-10H2;1H4;;;54*1H;/q;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;;54*1+1D;.
What are the key properties of CID 158291014?
CID 158291014 has a molecular weight of 995.29 g/mol, XLogP of 21.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158291014 is sourced from PubChem (CID 158291014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).