6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate

C28H27N3O3 — CID 11691000

IUPAC6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCNc1ccc2c3c1cccc3c(=O)n1c3ccc(C)cc3nc21
InChIInChI=1S/C28H27N3O3/c1-3-25(32)34-16-7-5-4-6-15-29-22-13-12-20-26-19(22)9-8-10-21(26)28(33)31-24-14-11-18(2)17-23(24)30-27(20)31/h3,8-14,17,29H,1,4-7,15-16H2,2H3
InChIKeyYBYSKTCBYBNDTL-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.60
Rot. Bonds9

About 6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate

6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate (PubChem CID 11691000) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate
PubChem CID11691000
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCNc1ccc2c3c1cccc3c(=O)n1c3ccc(C)cc3nc21
InChIInChI=1S/C28H27N3O3/c1-3-25(32)34-16-7-5-4-6-15-29-22-13-12-20-26-19(22)9-8-10-21(26)28(33)31-24-14-11-18(2)17-23(24)30-27(20)31/h3,8-14,17,29H,1,4-7,15-16H2,2H3
InChIKeyYBYSKTCBYBNDTL-UHFFFAOYSA-N
XLogP5.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate with MolForge

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Related Compounds

5-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate
CID 11669647
5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride
CID 159126363
6-methyl-17-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
CID 71052683
17-(hexylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 132556769
29-methoxy-10-methyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 58185794
20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione
CID 142163304
6-methyl-15-[3-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one
CID 59966354
3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate
CID 11597832
methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate
CID 146510416
6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide
CID 134402497
5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate
CID 171768564
N-(2-hydroxyethyl)-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxamide
CID 122483122

Frequently Asked Questions

What is the IUPAC name of 6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate?
The IUPAC name of 6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate (CID 11691000) is 6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate.
What is the SMILES notation for 6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate?
The canonical SMILES for 6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate is C=CC(=O)OCCCCCCNc1ccc2c3c1cccc3c(=O)n1c3ccc(C)cc3nc21.
What is the InChIKey of 6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate?
The InChIKey is YBYSKTCBYBNDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-3-25(32)34-16-7-5-4-6-15-29-22-13-12-20-26-19(22)9-8-10-21(26)28(33)31-24-14-11-18(2)17-23(24)30-27(20)31/h3,8-14,17,29H,1,4-7,15-16H2,2H3.
What are the key properties of 6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate?
6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate has a molecular weight of 453.54 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate is sourced from PubChem (CID 11691000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).