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

C28H27N3O3 — CID 11669647

IUPAC5-[(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
SMILESC=C(C)C(=O)OCCCCCNc1ccc2c3c1cccc3c(=O)n1c3ccc(C)cc3nc21
InChIInChI=1S/C28H27N3O3/c1-17(2)28(33)34-15-6-4-5-14-29-22-12-11-20-25-19(22)8-7-9-21(25)27(32)31-24-13-10-18(3)16-23(24)30-26(20)31/h7-13,16,29H,1,4-6,14-15H2,2-3H3
InChIKeyYINXAOSKGXGIPR-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.60
Rot. Bonds8

About 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

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 (PubChem CID 11669647) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID11669647
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name5-[(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
SMILESC=C(C)C(=O)OCCCCCNc1ccc2c3c1cccc3c(=O)n1c3ccc(C)cc3nc21
InChIInChI=1S/C28H27N3O3/c1-17(2)28(33)34-15-6-4-5-14-29-22-12-11-20-25-19(22)8-7-9-21(25)27(32)31-24-13-10-18(3)16-23(24)30-26(20)31/h7-13,16,29H,1,4-6,14-15H2,2-3H3
InChIKeyYINXAOSKGXGIPR-UHFFFAOYSA-N
XLogP5.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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 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 with MolForge

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Related Compounds

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
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
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
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
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
15-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 4999170
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
4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
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
17-hydroxy-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 141341157
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510
6,20-dibenzoyl-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-11,25-dione
CID 102226437

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCCCCNc1ccc2c3c1cccc3c(=O)n1c3ccc(C)cc3nc21.
What is the InChIKey of 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?
The InChIKey is YINXAOSKGXGIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-17(2)28(33)34-15-6-4-5-14-29-22-12-11-20-25-19(22)8-7-9-21(25)27(32)31-24-13-10-18(3)16-23(24)30-26(20)31/h7-13,16,29H,1,4-6,14-15H2,2-3H3.
What are the key properties of 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?
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 has a molecular weight of 453.54 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11669647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).