CID 174092480

C55H69N8O9Si — CID 174092480

IUPAC—
SMILESCOCOc1cc2c3c(cccc3c1)C(C)c1c-2ncc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OCC34CCCN3[C@]([Si])(CN3CCC(COc5cc(C(C(=O)O)C(C)C)on5)CC3)CC4)nc12
InChIInChI=1S/C55H69N8O9Si/c1-32(2)44(50(64)65)42-24-43(59-72-42)68-28-34-14-20-60(21-15-34)29-55(73)18-17-54(16-9-19-62(54)55)30-69-51-57-48-41(49(58-51)61-26-36-12-13-37(27-61)63(36)52(66)71-53(4,5)6)25-56-47-40-23-38(70-31-67-7)22-35-10-8-11-39(46(35)40)33(3)45(47)48/h8,10-11,22-25,32-34,36-37,44H,9,12-21,26-31H2,1-7H3,(H,64,65)/t33?,36?,37?,44?,54?,55-/m1/s1
InChIKeyQEYZQHHWTMQQEW-AFPYZESPSA-N
MW1014.29 g/mol
LogP8.36
Rot. Bonds15

About CID 174092480

CID 174092480 (PubChem CID 174092480) has the molecular formula C55H69N8O9Si and a molecular weight of 1014.29 g/mol.

Molecular Properties

Compound NameCID 174092480
PubChem CID174092480
Molecular FormulaC55H69N8O9Si
Molecular Weight1014.29 g/mol
Exact Mass1013.50
IUPAC Name—
SMILESCOCOc1cc2c3c(cccc3c1)C(C)c1c-2ncc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OCC34CCCN3[C@]([Si])(CN3CCC(COc5cc(C(C(=O)O)C(C)C)on5)CC3)CC4)nc12
InChIInChI=1S/C55H69N8O9Si/c1-32(2)44(50(64)65)42-24-43(59-72-42)68-28-34-14-20-60(21-15-34)29-55(73)18-17-54(16-9-19-62(54)55)30-69-51-57-48-41(49(58-51)61-26-36-12-13-37(27-61)63(36)52(66)71-53(4,5)6)25-56-47-40-23-38(70-31-67-7)22-35-10-8-11-39(46(35)40)33(3)45(47)48/h8,10-11,22-25,32-34,36-37,44H,9,12-21,26-31H2,1-7H3,(H,64,65)/t33?,36?,37?,44?,54?,55-/m1/s1
InChIKeyQEYZQHHWTMQQEW-AFPYZESPSA-N
XLogP8.36
TPSA178.18 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.29
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 169000153
CID 169000153
2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 169000455
2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid
CID 170046087
tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168999576
tert-butyl 3-[2-[[(3S,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174060030
2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 168999494
tert-butyl (1R,5S)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[(6-propan-2-ylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166095812
3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid
CID 171485107
tert-butyl 3-[2-[[(3S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174092696
tert-butyl (1S,5R)-3-[2-[(7-ethyl-1,2,3,5-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166095899
(1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174214218
tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521914

Frequently Asked Questions

What is the IUPAC name of CID 174092480?
The IUPAC name of CID 174092480 (CID 174092480) is not available.
What is the SMILES notation for CID 174092480?
The canonical SMILES for CID 174092480 is COCOc1cc2c3c(cccc3c1)C(C)c1c-2ncc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OCC34CCCN3[C@]([Si])(CN3CCC(COc5cc(C(C(=O)O)C(C)C)on5)CC3)CC4)nc12.
What is the InChIKey of CID 174092480?
The InChIKey is QEYZQHHWTMQQEW-AFPYZESPSA-N. The full InChI is InChI=1S/C55H69N8O9Si/c1-32(2)44(50(64)65)42-24-43(59-72-42)68-28-34-14-20-60(21-15-34)29-55(73)18-17-54(16-9-19-62(54)55)30-69-51-57-48-41(49(58-51)61-26-36-12-13-37(27-61)63(36)52(66)71-53(4,5)6)25-56-47-40-23-38(70-31-67-7)22-35-10-8-11-39(46(35)40)33(3)45(47)48/h8,10-11,22-25,32-34,36-37,44H,9,12-21,26-31H2,1-7H3,(H,64,65)/t33?,36?,37?,44?,54?,55-/m1/s1.
What are the key properties of CID 174092480?
CID 174092480 has a molecular weight of 1014.29 g/mol, XLogP of 8.36, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092480 is sourced from PubChem (CID 174092480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).