4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide

C33H40N6O7 — CID 137402219

IUPAC4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide
SMILESCN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NOC4CCCCO4)cc3)[C@@](N)(C2)C1=O
InChIInChI=1S/C33H40N6O7/c1-36-31(41)33(34)21-38(32(36)42)20-27-29(33)25-18-24(44-17-13-37-11-15-43-16-12-37)9-10-26(25)39(27)19-22-5-7-23(8-6-22)30(40)35-46-28-4-2-3-14-45-28/h5-10,18,28H,2-4,11-17,19-21,34H2,1H3,(H,35,40)/t28?,33-/m0/s1
InChIKeyMAYNBCVYEXAKHE-OVUYURIWSA-N
MW632.72 g/mol
LogP2.15
Rot. Bonds9

About 4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide

4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide (PubChem CID 137402219) has the molecular formula C33H40N6O7 and a molecular weight of 632.72 g/mol. Its IUPAC name is 4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

Compound Name4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide
PubChem CID137402219
Molecular FormulaC33H40N6O7
Molecular Weight632.72 g/mol
Exact Mass632.30
IUPAC Name4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide
SMILESCN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NOC4CCCCO4)cc3)[C@@](N)(C2)C1=O
InChIInChI=1S/C33H40N6O7/c1-36-31(41)33(34)21-38(32(36)42)20-27-29(33)25-18-24(44-17-13-37-11-15-43-16-12-37)9-10-26(25)39(27)19-22-5-7-23(8-6-22)30(40)35-46-28-4-2-3-14-45-28/h5-10,18,28H,2-4,11-17,19-21,34H2,1H3,(H,35,40)/t28?,33-/m0/s1
InChIKeyMAYNBCVYEXAKHE-OVUYURIWSA-N
XLogP2.15
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.72
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The IUPAC name of 4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide (CID 137402219) is 4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide.
What is the SMILES notation for 4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The canonical SMILES for 4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide is CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NOC4CCCCO4)cc3)[C@@](N)(C2)C1=O.
What is the InChIKey of 4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The InChIKey is MAYNBCVYEXAKHE-OVUYURIWSA-N. The full InChI is InChI=1S/C33H40N6O7/c1-36-31(41)33(34)21-38(32(36)42)20-27-29(33)25-18-24(44-17-13-37-11-15-43-16-12-37)9-10-26(25)39(27)19-22-5-7-23(8-6-22)30(40)35-46-28-4-2-3-14-45-28/h5-10,18,28H,2-4,11-17,19-21,34H2,1H3,(H,35,40)/t28?,33-/m0/s1.
What are the key properties of 4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide?
4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 632.72 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-amino-14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 137402219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).