CID 163904174

C37H45ClN5O7S- — CID 163904174

IUPAC—
SMILESCOc1nn(C)cc1C(=O)NC1C(C)C(O)C=CC(OC)C2CCC2CN2Cc3ccc(Cl)cc3CCCCOc3ccc(cc32)C(=O)/N=[S-]/1=O
InChIInChI=1S/C37H45ClN5O7S/c1-22-31(44)13-15-32(48-3)28-12-9-26(28)20-43-19-25-8-11-27(38)17-23(25)7-5-6-16-50-33-14-10-24(18-30(33)43)34(45)41-51(47)37(22)39-35(46)29-21-42(2)40-36(29)49-4/h8,10-11,13-15,17-18,21-22,26,28,31-32,37,44H,5-7,9,12,16,19-20H2,1-4H3,(H,39,46)/q-1
InChIKeyVHBMFKOYLDWIFQ-UHFFFAOYSA-N
MW739.31 g/mol
LogP5.46
Rot. Bonds4

About CID 163904174

CID 163904174 (PubChem CID 163904174) has the molecular formula C37H45ClN5O7S- and a molecular weight of 739.31 g/mol.

Molecular Properties

Compound NameCID 163904174
PubChem CID163904174
Molecular FormulaC37H45ClN5O7S-
Molecular Weight739.31 g/mol
Exact Mass738.27
IUPAC Name—
SMILESCOc1nn(C)cc1C(=O)NC1C(C)C(O)C=CC(OC)C2CCC2CN2Cc3ccc(Cl)cc3CCCCOc3ccc(cc32)C(=O)/N=[S-]/1=O
InChIInChI=1S/C37H45ClN5O7S/c1-22-31(44)13-15-32(48-3)28-12-9-26(28)20-43-19-25-8-11-27(38)17-23(25)7-5-6-16-50-33-14-10-24(18-30(33)43)34(45)41-51(47)37(22)39-35(46)29-21-42(2)40-36(29)49-4/h8,10-11,13-15,17-18,21-22,26,28,31-32,37,44H,5-7,9,12,16,19-20H2,1-4H3,(H,39,46)/q-1
InChIKeyVHBMFKOYLDWIFQ-UHFFFAOYSA-N
XLogP5.46
TPSA144.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.31
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 146261621
CID 166920254
CID 166920254
N-[(8'E)-7-chloro-10'-hydroxy-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 154977167
CID 153364191
CID 153364191
N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-3-methoxyazetidine-1-carboxamide
CID 153364295
CID 166920046
CID 166920046
1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-3-methylurea
CID 155224672
N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(hydroxymethyl)-1-methylpyrrole-3-carboxamide
CID 170154397
N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide
CID 153364445
N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide
CID 146261321
N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-cyclopropylacetamide
CID 146261304
methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate
CID 146261073

Frequently Asked Questions

What is the IUPAC name of CID 163904174?
The IUPAC name of CID 163904174 (CID 163904174) is not available.
What is the SMILES notation for CID 163904174?
The canonical SMILES for CID 163904174 is COc1nn(C)cc1C(=O)NC1C(C)C(O)C=CC(OC)C2CCC2CN2Cc3ccc(Cl)cc3CCCCOc3ccc(cc32)C(=O)/N=[S-]/1=O.
What is the InChIKey of CID 163904174?
The InChIKey is VHBMFKOYLDWIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN5O7S/c1-22-31(44)13-15-32(48-3)28-12-9-26(28)20-43-19-25-8-11-27(38)17-23(25)7-5-6-16-50-33-14-10-24(18-30(33)43)34(45)41-51(47)37(22)39-35(46)29-21-42(2)40-36(29)49-4/h8,10-11,13-15,17-18,21-22,26,28,31-32,37,44H,5-7,9,12,16,19-20H2,1-4H3,(H,39,46)/q-1.
What are the key properties of CID 163904174?
CID 163904174 has a molecular weight of 739.31 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163904174 is sourced from PubChem (CID 163904174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).