(17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate

C32H31N5O6 — CID 58993391

IUPAC(17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate
SMILESO=C(NCCCN1CCOCC1)OC1Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)CC1O)C(=O)NC4=O
InChIInChI=1S/C32H31N5O6/c38-22-16-36-20-8-3-1-6-18(20)24-26-27(31(40)34-30(26)39)25-19-7-2-4-9-21(19)37(29(25)28(24)36)17-23(22)43-32(41)33-10-5-11-35-12-14-42-15-13-35/h1-4,6-9,22-23,38H,5,10-17H2,(H,33,41)(H,34,39,40)
InChIKeySMWHYJNRGQIOTJ-UHFFFAOYSA-N
MW581.63 g/mol
LogP2.98
Rot. Bonds5

About (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate

(17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate (PubChem CID 58993391) has the molecular formula C32H31N5O6 and a molecular weight of 581.63 g/mol. Its IUPAC name is (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate.

Molecular Properties

Compound Name(17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate
PubChem CID58993391
Molecular FormulaC32H31N5O6
Molecular Weight581.63 g/mol
Exact Mass581.23
IUPAC Name(17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate
SMILESO=C(NCCCN1CCOCC1)OC1Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)CC1O)C(=O)NC4=O
InChIInChI=1S/C32H31N5O6/c38-22-16-36-20-8-3-1-6-18(20)24-26-27(31(40)34-30(26)39)25-19-7-2-4-9-21(19)37(29(25)28(24)36)17-23(22)43-32(41)33-10-5-11-35-12-14-42-15-13-35/h1-4,6-9,22-23,38H,5,10-17H2,(H,33,41)(H,34,39,40)
InChIKeySMWHYJNRGQIOTJ-UHFFFAOYSA-N
XLogP2.98
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate?
The IUPAC name of (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate (CID 58993391) is (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate.
What is the SMILES notation for (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate?
The canonical SMILES for (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate is O=C(NCCCN1CCOCC1)OC1Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)CC1O)C(=O)NC4=O.
What is the InChIKey of (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate?
The InChIKey is SMWHYJNRGQIOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O6/c38-22-16-36-20-8-3-1-6-18(20)24-26-27(31(40)34-30(26)39)25-19-7-2-4-9-21(19)37(29(25)28(24)36)17-23(22)43-32(41)33-10-5-11-35-12-14-42-15-13-35/h1-4,6-9,22-23,38H,5,10-17H2,(H,33,41)(H,34,39,40).
What are the key properties of (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate?
(17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate has a molecular weight of 581.63 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-(3-morpholin-4-ylpropyl)carbamate is sourced from PubChem (CID 58993391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).