(17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one

C27H40N4O3 — CID 171700660

IUPAC(17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
SMILESCCCn1ncc(CN2CCCC[C@@H]3CN(CC[C@@H]3OC)C(=O)c3ccccc3OCC2)c1C
InChIInChI=1S/C27H40N4O3/c1-4-13-31-21(2)23(18-28-31)19-29-14-8-7-9-22-20-30(15-12-25(22)33-3)27(32)24-10-5-6-11-26(24)34-17-16-29/h5-6,10-11,18,22,25H,4,7-9,12-17,19-20H2,1-3H3/t22-,25+/m1/s1
InChIKeyHTEGVILKKKTQJE-RDGATRHJSA-N
MW468.64 g/mol
LogP4.14
Rot. Bonds5

About (17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one

(17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one (PubChem CID 171700660) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one.

Molecular Properties

Compound Name(17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
PubChem CID171700660
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name(17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
SMILESCCCn1ncc(CN2CCCC[C@@H]3CN(CC[C@@H]3OC)C(=O)c3ccccc3OCC2)c1C
InChIInChI=1S/C27H40N4O3/c1-4-13-31-21(2)23(18-28-31)19-29-14-8-7-9-22-20-30(15-12-25(22)33-3)27(32)24-10-5-6-11-26(24)34-17-16-29/h5-6,10-11,18,22,25H,4,7-9,12-17,19-20H2,1-3H3/t22-,25+/m1/s1
InChIKeyHTEGVILKKKTQJE-RDGATRHJSA-N
XLogP4.14
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one with MolForge

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Related Compounds

(17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
CID 171689151
(16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171689160
(17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one
CID 175657973
(16R,17S)-17-methoxy-11-[(2-propan-2-ylpyrazol-3-yl)methyl]-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171689211
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 25374648
(16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171700694
(16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171700681
(6-methoxynaphthalen-2-yl)-[(3S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 42453744
[4-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 42242129
1-(2-methoxyethyl)-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazine
CID 77098022
4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazine-1-sulfonamide
CID 77086335
(3R,4S)-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 165423805

Frequently Asked Questions

What is the IUPAC name of (17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one?
The IUPAC name of (17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one (CID 171700660) is (17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one.
What is the SMILES notation for (17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one?
The canonical SMILES for (17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one is CCCn1ncc(CN2CCCC[C@@H]3CN(CC[C@@H]3OC)C(=O)c3ccccc3OCC2)c1C.
What is the InChIKey of (17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one?
The InChIKey is HTEGVILKKKTQJE-RDGATRHJSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-4-13-31-21(2)23(18-28-31)19-29-14-8-7-9-22-20-30(15-12-25(22)33-3)27(32)24-10-5-6-11-26(24)34-17-16-29/h5-6,10-11,18,22,25H,4,7-9,12-17,19-20H2,1-3H3/t22-,25+/m1/s1.
What are the key properties of (17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one?
(17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one has a molecular weight of 468.64 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one is sourced from PubChem (CID 171700660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).