(Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid

C23H23ClN8O3 — CID 144678349

IUPAC(Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid
SMILESC[C@@H]1CN2C3=C(O1)[C@H](C)CC[C@H]3Cn1c2nc2nc(/C(N)=N/C(=O)O)nc(-c3cncc(Cl)c3)c21
InChIInChI=1S/C23H23ClN8O3/c1-10-3-4-12-9-32-17-15(13-5-14(24)7-26-6-13)27-21(19(25)28-23(33)34)29-20(17)30-22(32)31-8-11(2)35-18(10)16(12)31/h5-7,10-12H,3-4,8-9H2,1-2H3,(H2,25,28)(H,33,34)/t10-,11-,12+/m1/s1
InChIKeyOKDDKONIPWJGHK-UTUOFQBUSA-N
MW494.94 g/mol
LogP3.42
Rot. Bonds2

About (Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid

(Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid (PubChem CID 144678349) has the molecular formula C23H23ClN8O3 and a molecular weight of 494.94 g/mol. Its IUPAC name is (Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name(Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid
PubChem CID144678349
Molecular FormulaC23H23ClN8O3
Molecular Weight494.94 g/mol
Exact Mass494.16
IUPAC Name(Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid
SMILESC[C@@H]1CN2C3=C(O1)[C@H](C)CC[C@H]3Cn1c2nc2nc(/C(N)=N/C(=O)O)nc(-c3cncc(Cl)c3)c21
InChIInChI=1S/C23H23ClN8O3/c1-10-3-4-12-9-32-17-15(13-5-14(24)7-26-6-13)27-21(19(25)28-23(33)34)29-20(17)30-22(32)31-8-11(2)35-18(10)16(12)31/h5-7,10-12H,3-4,8-9H2,1-2H3,(H2,25,28)(H,33,34)/t10-,11-,12+/m1/s1
InChIKeyOKDDKONIPWJGHK-UTUOFQBUSA-N
XLogP3.42
TPSA144.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid with MolForge

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Related Compounds

carbamoyl (15R,19R)-8-(5-chloro-3-pyridinyl)-15-methyl-19-phenyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaene-6-carboximidate
CID 134468469
(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 144678495
(Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 134468558
(Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid
CID 144678439
[amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid
CID 123558390
[amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid
CID 123165077
(Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine
CID 144678460
6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid
CID 134468686
7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 90241635
(Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 144678325
6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide
CID 134468300
N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol
CID 144678204

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid?
The IUPAC name of (Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid (CID 144678349) is (Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid.
What is the SMILES notation for (Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid?
The canonical SMILES for (Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid is C[C@@H]1CN2C3=C(O1)[C@H](C)CC[C@H]3Cn1c2nc2nc(/C(N)=N/C(=O)O)nc(-c3cncc(Cl)c3)c21.
What is the InChIKey of (Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid?
The InChIKey is OKDDKONIPWJGHK-UTUOFQBUSA-N. The full InChI is InChI=1S/C23H23ClN8O3/c1-10-3-4-12-9-32-17-15(13-5-14(24)7-26-6-13)27-21(19(25)28-23(33)34)29-20(17)30-22(32)31-8-11(2)35-18(10)16(12)31/h5-7,10-12H,3-4,8-9H2,1-2H3,(H2,25,28)(H,33,34)/t10-,11-,12+/m1/s1.
What are the key properties of (Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid?
(Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid has a molecular weight of 494.94 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid is sourced from PubChem (CID 144678349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).