CID 163223174

C45H65N6O3 — CID 163223174

IUPAC—
SMILESC=CC(=O)OC[C@H]1CCC2(COc3nc4c(c(N5CC6CCC(C5)N6)n3)CCN(c3cccc5cccc(CC)c35)C4)CCCN12.CC.CCCC1=C[CH]1.[H][H].[H][H]
InChIInChI=1S/C37H46N6O3.C6H9.C2H6.2H2/c1-3-25-8-5-9-26-10-6-11-32(34(25)26)41-19-15-30-31(22-41)39-36(40-35(30)42-20-27-12-13-28(21-42)38-27)46-24-37-16-7-18-43(37)29(14-17-37)23-45-33(44)4-2;1-2-3-6-4-5-6;1-2;;/h4-6,8-11,27-29,38H,2-3,7,12-24H2,1H3;4-5H,2-3H2,1H3;1-2H3;2*1H/t27?,28?,29-,37?;;;;/m1..../s1
InChIKeyGORMSYMZAUTRFQ-INGQMUEISA-N
MW738.05 g/mol
LogP8.25
Rot. Bonds11

About CID 163223174

CID 163223174 (PubChem CID 163223174) has the molecular formula C45H65N6O3 and a molecular weight of 738.05 g/mol.

Molecular Properties

Compound NameCID 163223174
PubChem CID163223174
Molecular FormulaC45H65N6O3
Molecular Weight738.05 g/mol
Exact Mass737.51
IUPAC Name—
SMILESC=CC(=O)OC[C@H]1CCC2(COc3nc4c(c(N5CC6CCC(C5)N6)n3)CCN(c3cccc5cccc(CC)c35)C4)CCCN12.CC.CCCC1=C[CH]1.[H][H].[H][H]
InChIInChI=1S/C37H46N6O3.C6H9.C2H6.2H2/c1-3-25-8-5-9-26-10-6-11-32(34(25)26)41-19-15-30-31(22-41)39-36(40-35(30)42-20-27-12-13-28(21-42)38-27)46-24-37-16-7-18-43(37)29(14-17-37)23-45-33(44)4-2;1-2-3-6-4-5-6;1-2;;/h4-6,8-11,27-29,38H,2-3,7,12-24H2,1H3;4-5H,2-3H2,1H3;1-2H3;2*1H/t27?,28?,29-,37?;;;;/m1..../s1
InChIKeyGORMSYMZAUTRFQ-INGQMUEISA-N
XLogP8.25
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.05
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(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
[(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
CID 163223484
CID 163223484
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
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
tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223473
tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223282
tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163222938
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-(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
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
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 167179623

Frequently Asked Questions

What is the IUPAC name of CID 163223174?
The IUPAC name of CID 163223174 (CID 163223174) is not available.
What is the SMILES notation for CID 163223174?
The canonical SMILES for CID 163223174 is C=CC(=O)OC[C@H]1CCC2(COc3nc4c(c(N5CC6CCC(C5)N6)n3)CCN(c3cccc5cccc(CC)c35)C4)CCCN12.CC.CCCC1=C[CH]1.[H][H].[H][H].
What is the InChIKey of CID 163223174?
The InChIKey is GORMSYMZAUTRFQ-INGQMUEISA-N. The full InChI is InChI=1S/C37H46N6O3.C6H9.C2H6.2H2/c1-3-25-8-5-9-26-10-6-11-32(34(25)26)41-19-15-30-31(22-41)39-36(40-35(30)42-20-27-12-13-28(21-42)38-27)46-24-37-16-7-18-43(37)29(14-17-37)23-45-33(44)4-2;1-2-3-6-4-5-6;1-2;;/h4-6,8-11,27-29,38H,2-3,7,12-24H2,1H3;4-5H,2-3H2,1H3;1-2H3;2*1H/t27?,28?,29-,37?;;;;/m1..../s1.
What are the key properties of CID 163223174?
CID 163223174 has a molecular weight of 738.05 g/mol, XLogP of 8.25, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163223174 is sourced from PubChem (CID 163223174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).