(3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate

C31H33N5O3 — CID 58993252

IUPAC(3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate
SMILESCN(C)CCCNC(=O)OC1CCn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)CC1)C(=O)NC4
InChIInChI=1S/C31H33N5O3/c1-34(2)15-7-14-32-31(38)39-19-12-16-35-23-10-5-3-8-20(23)25-22-18-33-30(37)27(22)26-21-9-4-6-11-24(21)36(17-13-19)29(26)28(25)35/h3-6,8-11,19H,7,12-18H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyCFWNWHGUGGMHMZ-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.99
Rot. Bonds5

About (3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate

(3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate (PubChem CID 58993252) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is (3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name(3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate
PubChem CID58993252
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Name(3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate
SMILESCN(C)CCCNC(=O)OC1CCn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)CC1)C(=O)NC4
InChIInChI=1S/C31H33N5O3/c1-34(2)15-7-14-32-31(38)39-19-12-16-35-23-10-5-3-8-20(23)25-22-18-33-30(37)27(22)26-21-9-4-6-11-24(21)36(17-13-19)29(26)28(25)35/h3-6,8-11,19H,7,12-18H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyCFWNWHGUGGMHMZ-UHFFFAOYSA-N
XLogP4.99
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of (3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate (CID 58993252) is (3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for (3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for (3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate is CN(C)CCCNC(=O)OC1CCn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)CC1)C(=O)NC4.
What is the InChIKey of (3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is CFWNWHGUGGMHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-34(2)15-7-14-32-31(38)39-19-12-16-35-23-10-5-3-8-20(23)25-22-18-33-30(37)27(22)26-21-9-4-6-11-24(21)36(17-13-19)29(26)28(25)35/h3-6,8-11,19H,7,12-18H2,1-2H3,(H,32,38)(H,33,37).
What are the key properties of (3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate?
(3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 523.64 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 58993252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).