CID 163223484

C46H69N6O3 — CID 163223484

IUPAC—
SMILESCC.CCC(CCCC1=C[CH]1)C(=O)OC.CCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCC(C4)N5)C3)c12.[H][H].[H][H]
InChIInChI=1S/C33H42N6O.C11H17O2.C2H6.2H2/c1-2-23-7-3-8-24-9-4-10-29(30(23)24)37-18-13-27-28(21-37)35-32(40-22-33-14-5-16-39(33)17-6-15-33)36-31(27)38-19-25-11-12-26(20-38)34-25;1-3-10(11(12)13-2)6-4-5-9-7-8-9;1-2;;/h3-4,7-10,25-26,34H,2,5-6,11-22H2,1H3;7-8,10H,3-6H2,1-2H3;1-2H3;2*1H
InChIKeyDHMCVRXWNZWXNV-UHFFFAOYSA-N
MW754.10 g/mol
LogP8.72
Rot. Bonds12

About CID 163223484

CID 163223484 (PubChem CID 163223484) has the molecular formula C46H69N6O3 and a molecular weight of 754.10 g/mol.

Molecular Properties

Compound NameCID 163223484
PubChem CID163223484
Molecular FormulaC46H69N6O3
Molecular Weight754.10 g/mol
Exact Mass753.54
IUPAC Name—
SMILESCC.CCC(CCCC1=C[CH]1)C(=O)OC.CCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCC(C4)N5)C3)c12.[H][H].[H][H]
InChIInChI=1S/C33H42N6O.C11H17O2.C2H6.2H2/c1-2-23-7-3-8-24-9-4-10-29(30(23)24)37-18-13-27-28(21-37)35-32(40-22-33-14-5-16-39(33)17-6-15-33)36-31(27)38-19-25-11-12-26(20-38)34-25;1-3-10(11(12)13-2)6-4-5-9-7-8-9;1-2;;/h3-4,7-10,25-26,34H,2,5-6,11-22H2,1H3;7-8,10H,3-6H2,1-2H3;1-2H3;2*1H
InChIKeyDHMCVRXWNZWXNV-UHFFFAOYSA-N
XLogP8.72
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.10
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

CID 163223174
CID 163223174
[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate
CID 170376074
7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 165124293
[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate
CID 170376057
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223090
7-(8-chloro-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223003
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223023
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223211
5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine
CID 164798886
3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid
CID 164798927
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
CID 163222867
6-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azabicyclo[3.2.1]octan-3-ol
CID 164799155

Frequently Asked Questions

What is the IUPAC name of CID 163223484?
The IUPAC name of CID 163223484 (CID 163223484) is not available.
What is the SMILES notation for CID 163223484?
The canonical SMILES for CID 163223484 is CC.CCC(CCCC1=C[CH]1)C(=O)OC.CCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCC(C4)N5)C3)c12.[H][H].[H][H].
What is the InChIKey of CID 163223484?
The InChIKey is DHMCVRXWNZWXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O.C11H17O2.C2H6.2H2/c1-2-23-7-3-8-24-9-4-10-29(30(23)24)37-18-13-27-28(21-37)35-32(40-22-33-14-5-16-39(33)17-6-15-33)36-31(27)38-19-25-11-12-26(20-38)34-25;1-3-10(11(12)13-2)6-4-5-9-7-8-9;1-2;;/h3-4,7-10,25-26,34H,2,5-6,11-22H2,1H3;7-8,10H,3-6H2,1-2H3;1-2H3;2*1H.
What are the key properties of CID 163223484?
CID 163223484 has a molecular weight of 754.10 g/mol, XLogP of 8.72, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163223484 is sourced from PubChem (CID 163223484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).