N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide

C26H30N4O2 — CID 110206299

IUPACN-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide
SMILESCCCCN(C)C(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21
InChIInChI=1S/C26H30N4O2/c1-4-5-15-27(2)23(31)17-30-22-13-9-6-10-18(22)19-14-16-29-25(24(19)30)28(3)21-12-8-7-11-20(21)26(29)32/h6-13,25H,4-5,14-17H2,1-3H3/t25-/m0/s1
InChIKeyQJUUFMHWEVQJAL-VWLOTQADSA-N
MW430.55 g/mol
LogP4.05
Rot. Bonds5

About N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide

N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide (PubChem CID 110206299) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide
PubChem CID110206299
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC NameN-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide
SMILESCCCCN(C)C(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21
InChIInChI=1S/C26H30N4O2/c1-4-5-15-27(2)23(31)17-30-22-13-9-6-10-18(22)19-14-16-29-25(24(19)30)28(3)21-12-8-7-11-20(21)26(29)32/h6-13,25H,4-5,14-17H2,1-3H3/t25-/m0/s1
InChIKeyQJUUFMHWEVQJAL-VWLOTQADSA-N
XLogP4.05
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide?
The IUPAC name of N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide (CID 110206299) is N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide.
What is the SMILES notation for N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide?
The canonical SMILES for N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide is CCCCN(C)C(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21.
What is the InChIKey of N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide?
The InChIKey is QJUUFMHWEVQJAL-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-4-5-15-27(2)23(31)17-30-22-13-9-6-10-18(22)19-14-16-29-25(24(19)30)28(3)21-12-8-7-11-20(21)26(29)32/h6-13,25H,4-5,14-17H2,1-3H3/t25-/m0/s1.
What are the key properties of N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide?
N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide has a molecular weight of 430.55 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide is sourced from PubChem (CID 110206299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).