N,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide

C23H30N8O3 — CID 59291870

IUPACN,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
SMILESCNC(=O)C(=O)N(C)c1[nH]n([C@H]2CN(C(=O)N3CCCC3)CC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C23H30N8O3/c1-14-7-11-30(23(34)29-9-4-5-10-29)13-17(14)31-18-15-6-8-25-19(15)26-12-16(18)20(27-31)28(3)22(33)21(32)24-2/h6,8,12,14,17,27H,4-5,7,9-11,13H2,1-3H3,(H,24,32)/t14-,17+/m1/s1
InChIKeyRBMIZLLTJCHHCU-PBHICJAKSA-N
MW466.55 g/mol
LogP1.72
Rot. Bonds2

About N,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide

N,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide (PubChem CID 59291870) has the molecular formula C23H30N8O3 and a molecular weight of 466.55 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
PubChem CID59291870
Molecular FormulaC23H30N8O3
Molecular Weight466.55 g/mol
Exact Mass466.24
IUPAC NameN,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
SMILESCNC(=O)C(=O)N(C)c1[nH]n([C@H]2CN(C(=O)N3CCCC3)CC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C23H30N8O3/c1-14-7-11-30(23(34)29-9-4-5-10-29)13-17(14)31-18-15-6-8-25-19(15)26-12-16(18)20(27-31)28(3)22(33)21(32)24-2/h6,8,12,14,17,27H,4-5,7,9-11,13H2,1-3H3,(H,24,32)/t14-,17+/m1/s1
InChIKeyRBMIZLLTJCHHCU-PBHICJAKSA-N
XLogP1.72
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
The IUPAC name of N,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide (CID 59291870) is N,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide.
What is the SMILES notation for N,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
The canonical SMILES for N,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide is CNC(=O)C(=O)N(C)c1[nH]n([C@H]2CN(C(=O)N3CCCC3)CC[C@H]2C)c2c1cnc1nccc12.
What is the InChIKey of N,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
The InChIKey is RBMIZLLTJCHHCU-PBHICJAKSA-N. The full InChI is InChI=1S/C23H30N8O3/c1-14-7-11-30(23(34)29-9-4-5-10-29)13-17(14)31-18-15-6-8-25-19(15)26-12-16(18)20(27-31)28(3)22(33)21(32)24-2/h6,8,12,14,17,27H,4-5,7,9-11,13H2,1-3H3,(H,24,32)/t14-,17+/m1/s1.
What are the key properties of N,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
N,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide has a molecular weight of 466.55 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide is sourced from PubChem (CID 59291870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).