2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide

C25H29ClN6O3 — CID 90368571

IUPAC2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc3ccc2N2C1NN(C(CNC(C)=O)O3)C2C
InChIInChI=1S/C25H29ClN6O3/c1-4-27-22(34)12-20-25-30-32-15(3)31(25)21-10-9-18(35-23(32)13-28-14(2)33)11-19(21)24(29-20)16-5-7-17(26)8-6-16/h5-11,15,20,23,25,30H,4,12-13H2,1-3H3,(H,27,34)(H,28,33)/t15?,20-,23?,25?/m0/s1
InChIKeyCWXWCQKHUYIRKN-WPZYZQEMSA-N
MW497.00 g/mol
LogP2.24
Rot. Bonds6

About 2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide

2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide (PubChem CID 90368571) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is 2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide
PubChem CID90368571
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Name2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc3ccc2N2C1NN(C(CNC(C)=O)O3)C2C
InChIInChI=1S/C25H29ClN6O3/c1-4-27-22(34)12-20-25-30-32-15(3)31(25)21-10-9-18(35-23(32)13-28-14(2)33)11-19(21)24(29-20)16-5-7-17(26)8-6-16/h5-11,15,20,23,25,30H,4,12-13H2,1-3H3,(H,27,34)(H,28,33)/t15?,20-,23?,25?/m0/s1
InChIKeyCWXWCQKHUYIRKN-WPZYZQEMSA-N
XLogP2.24
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide?
The IUPAC name of 2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide (CID 90368571) is 2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc3ccc2N2C1NN(C(CNC(C)=O)O3)C2C.
What is the InChIKey of 2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide?
The InChIKey is CWXWCQKHUYIRKN-WPZYZQEMSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-4-27-22(34)12-20-25-30-32-15(3)31(25)21-10-9-18(35-23(32)13-28-14(2)33)11-19(21)24(29-20)16-5-7-17(26)8-6-16/h5-11,15,20,23,25,30H,4,12-13H2,1-3H3,(H,27,34)(H,28,33)/t15?,20-,23?,25?/m0/s1.
What are the key properties of 2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide?
2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide has a molecular weight of 497.00 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide is sourced from PubChem (CID 90368571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).