CID 169000153

C55H69N8O9Si — CID 169000153

IUPAC—
SMILESCOCOc1cc2c3c(cccc3c1)C(C)c1c-2ncc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OC[C@@]34CCCN3[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+/m0/s1
InChIKeyQEYZQHHWTMQQEW-BVJVPLIKSA-N
MW1014.29 g/mol
LogP8.36
Rot. Bonds15

About CID 169000153

CID 169000153 (PubChem CID 169000153) has the molecular formula C55H69N8O9Si and a molecular weight of 1014.29 g/mol.

Molecular Properties

Compound NameCID 169000153
PubChem CID169000153
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(OC[C@@]34CCCN3[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+/m0/s1
InChIKeyQEYZQHHWTMQQEW-BVJVPLIKSA-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 174092480
CID 174092480
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 169000153?
The IUPAC name of CID 169000153 (CID 169000153) is not available.
What is the SMILES notation for CID 169000153?
The canonical SMILES for CID 169000153 is COCOc1cc2c3c(cccc3c1)C(C)c1c-2ncc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OC[C@@]34CCCN3[C@]([Si])(CN3CCC(COc5cc(C(C(=O)O)C(C)C)on5)CC3)CC4)nc12.
What is the InChIKey of CID 169000153?
The InChIKey is QEYZQHHWTMQQEW-BVJVPLIKSA-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+/m0/s1.
What are the key properties of CID 169000153?
CID 169000153 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 169000153 is sourced from PubChem (CID 169000153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).