N-(furan-2-ylmethyl)-3-[(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]propanamide

C27H26N4O3 — CID 91637001

IUPACN-(furan-2-ylmethyl)-3-[(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]propanamide
SMILESCN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCc4ccco4)c4ccccc34)[C@H]21
InChIInChI=1S/C27H26N4O3/c1-29-22-10-4-3-9-21(22)27(33)31-14-12-20-19-8-2-5-11-23(19)30(25(20)26(29)31)15-13-24(32)28-17-18-7-6-16-34-18/h2-11,16,26H,12-15,17H2,1H3,(H,28,32)/t26-/m0/s1
InChIKeyABZHBZAQTACQCJ-SANMLTNESA-N
MW454.53 g/mol
LogP4.09
Rot. Bonds5

About N-(furan-2-ylmethyl)-3-[(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]propanamide

N-(furan-2-ylmethyl)-3-[(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]propanamide (PubChem CID 91637001) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[(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]propanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[(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]propanamide
PubChem CID91637001
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC NameN-(furan-2-ylmethyl)-3-[(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]propanamide
SMILESCN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCc4ccco4)c4ccccc34)[C@H]21
InChIInChI=1S/C27H26N4O3/c1-29-22-10-4-3-9-21(22)27(33)31-14-12-20-19-8-2-5-11-23(19)30(25(20)26(29)31)15-13-24(32)28-17-18-7-6-16-34-18/h2-11,16,26H,12-15,17H2,1H3,(H,28,32)/t26-/m0/s1
InChIKeyABZHBZAQTACQCJ-SANMLTNESA-N
XLogP4.09
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-[(1R)-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]propanoic acid
CID 124873420
21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171153065
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide
CID 18119091
3-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 46247565
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 44777449
N-(furan-2-ylmethyl)-3-indolo[3,2-b]quinoxalin-6-ylpropanamide
CID 108794769
3-(azepan-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 109018473
N-(furan-2-ylmethyl)-3-piperidin-1-ylpropanamide
CID 110688280
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(furan-2-ylmethyl)butanamide
CID 91638441
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(furan-2-ylmethyl)hexanamide
CID 99988488
6-(1,3-dioxoisoindol-2-yl)-N-(furan-2-ylmethyl)hexanamide
CID 647827
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CID 8796994

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[(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]propanamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[(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]propanamide (CID 91637001) is N-(furan-2-ylmethyl)-3-[(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]propanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[(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]propanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[(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]propanamide is CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCc4ccco4)c4ccccc34)[C@H]21.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[(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]propanamide?
The InChIKey is ABZHBZAQTACQCJ-SANMLTNESA-N. The full InChI is InChI=1S/C27H26N4O3/c1-29-22-10-4-3-9-21(22)27(33)31-14-12-20-19-8-2-5-11-23(19)30(25(20)26(29)31)15-13-24(32)28-17-18-7-6-16-34-18/h2-11,16,26H,12-15,17H2,1H3,(H,28,32)/t26-/m0/s1.
What are the key properties of N-(furan-2-ylmethyl)-3-[(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]propanamide?
N-(furan-2-ylmethyl)-3-[(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]propanamide has a molecular weight of 454.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[(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]propanamide is sourced from PubChem (CID 91637001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).