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

C28H25ClN8O3 — CID 134468469

IUPACcarbamoyl (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
SMILES[H]/N=C(\OC(N)=O)c1nc(-c2cncc(Cl)c2)c2c(n1)nc1n2CC2CC[C@@H](C)C3=C2N1[C@H](c1ccccc1)CO3
InChIInChI=1S/C28H25ClN8O3/c1-14-7-8-16-12-36-22-20(17-9-18(29)11-32-10-17)33-26(24(30)40-27(31)38)34-25(22)35-28(36)37-19(13-39-23(14)21(16)37)15-5-3-2-4-6-15/h2-6,9-11,14,16,19,30H,7-8,12-13H2,1H3,(H2,31,38)/b30-24-/t14-,16?,19+/m1/s1
InChIKeyBEPCOAHILYXDMG-APDQSWPKSA-N
MW557.01 g/mol
LogP4.81
Rot. Bonds3

About 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

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 (PubChem CID 134468469) has the molecular formula C28H25ClN8O3 and a molecular weight of 557.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecarbamoyl (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
PubChem CID134468469
Molecular FormulaC28H25ClN8O3
Molecular Weight557.01 g/mol
Exact Mass556.17
IUPAC Namecarbamoyl (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
SMILES[H]/N=C(\OC(N)=O)c1nc(-c2cncc(Cl)c2)c2c(n1)nc1n2CC2CC[C@@H](C)C3=C2N1[C@H](c1ccccc1)CO3
InChIInChI=1S/C28H25ClN8O3/c1-14-7-8-16-12-36-22-20(17-9-18(29)11-32-10-17)33-26(24(30)40-27(31)38)34-25(22)35-28(36)37-19(13-39-23(14)21(16)37)15-5-3-2-4-6-15/h2-6,9-11,14,16,19,30H,7-8,12-13H2,1H3,(H2,31,38)/b30-24-/t14-,16?,19+/m1/s1
InChIKeyBEPCOAHILYXDMG-APDQSWPKSA-N
XLogP4.81
TPSA145.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.01
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\OC(N)=O)c1nc(-c2cncc(Cl)c2)c2c(n1)nc1n2CC2CC[C@@H](C)C3=C2N1[C@H](c1ccccc1)CO3.
What is the InChIKey of 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?
The InChIKey is BEPCOAHILYXDMG-APDQSWPKSA-N. The full InChI is InChI=1S/C28H25ClN8O3/c1-14-7-8-16-12-36-22-20(17-9-18(29)11-32-10-17)33-26(24(30)40-27(31)38)34-25(22)35-28(36)37-19(13-39-23(14)21(16)37)15-5-3-2-4-6-15/h2-6,9-11,14,16,19,30H,7-8,12-13H2,1H3,(H2,31,38)/b30-24-/t14-,16?,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 557.01 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134468469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).