(5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide

C32H37N5O4 — CID 44562964

IUPAC(5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
SMILESCC[C@@]1(C(=O)NCCN2CCN(C)CC2)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCC1
InChIInChI=1S/C32H37N5O4/c1-3-32(31(40)33-12-13-36-16-14-35(2)15-17-36)23-18-25-28-22(19-37(25)29(38)27(23)30(39)41-32)26(20-8-4-5-9-20)21-10-6-7-11-24(21)34-28/h6-7,10-11,18,20H,3-5,8-9,12-17,19H2,1-2H3,(H,33,40)/t32-/m1/s1
InChIKeyGNHUIEBFHDCVEV-JGCGQSQUSA-N
MW555.68 g/mol
LogP3.22
Rot. Bonds6

About (5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide

(5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide (PubChem CID 44562964) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is (5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide.

Molecular Properties

Compound Name(5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
PubChem CID44562964
Molecular FormulaC32H37N5O4
Molecular Weight555.68 g/mol
Exact Mass555.28
IUPAC Name(5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
SMILESCC[C@@]1(C(=O)NCCN2CCN(C)CC2)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCC1
InChIInChI=1S/C32H37N5O4/c1-3-32(31(40)33-12-13-36-16-14-35(2)15-17-36)23-18-25-28-22(19-37(25)29(38)27(23)30(39)41-32)26(20-8-4-5-9-20)21-10-6-7-11-24(21)34-28/h6-7,10-11,18,20H,3-5,8-9,12-17,19H2,1-2H3,(H,33,40)/t32-/m1/s1
InChIKeyGNHUIEBFHDCVEV-JGCGQSQUSA-N
XLogP3.22
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide with MolForge

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Related Compounds

(5R)-13-(cyclopropanecarbonyl)-5-ethyl-N-(2-morpholin-4-ylethyl)-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
CID 44562968
(5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
CID 44562867
(19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
CID 148922740
(5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
CID 44562865
10-cyclopentyl-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 56657487
(19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 45269038
(19S)-19-ethyl-19-hydroxy-10-propanoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15406058
(19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 168986435
4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile
CID 15481512
[10-[dimethyl(propyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 142160479
[(19R)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate
CID 167261096
(19S)-19-ethyl-19-hydroxy-10-[2-(methylamino)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 155444695

Frequently Asked Questions

What is the IUPAC name of (5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide?
The IUPAC name of (5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide (CID 44562964) is (5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide.
What is the SMILES notation for (5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide?
The canonical SMILES for (5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide is CC[C@@]1(C(=O)NCCN2CCN(C)CC2)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCC1.
What is the InChIKey of (5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide?
The InChIKey is GNHUIEBFHDCVEV-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-3-32(31(40)33-12-13-36-16-14-35(2)15-17-36)23-18-25-28-22(19-37(25)29(38)27(23)30(39)41-32)26(20-8-4-5-9-20)21-10-6-7-11-24(21)34-28/h6-7,10-11,18,20H,3-5,8-9,12-17,19H2,1-2H3,(H,33,40)/t32-/m1/s1.
What are the key properties of (5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide?
(5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide is sourced from PubChem (CID 44562964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).