N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide

C22H32N6O5 — CID 10718787

IUPACN-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide
SMILESCCCCCCCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H32N6O5/c1-3-4-5-6-7-8-9-15(30)25-19-13-10-28(22-18(32)17(31)14(11-29)33-22)21-16(13)20(23-12-24-21)27(2)26-19/h10,12,14,17-18,22,29,31-32H,3-9,11H2,1-2H3,(H,25,26,30)/t14-,17-,18-,22-/m1/s1
InChIKeyJWKOMVYMSCGQMK-SAJUPQAESA-N
MW460.54 g/mol
LogP1.02
Rot. Bonds9

About N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide

N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide (PubChem CID 10718787) has the molecular formula C22H32N6O5 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide.

Molecular Properties

Compound NameN-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide
PubChem CID10718787
Molecular FormulaC22H32N6O5
Molecular Weight460.54 g/mol
Exact Mass460.24
IUPAC NameN-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide
SMILESCCCCCCCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H32N6O5/c1-3-4-5-6-7-8-9-15(30)25-19-13-10-28(22-18(32)17(31)14(11-29)33-22)21-16(13)20(23-12-24-21)27(2)26-19/h10,12,14,17-18,22,29,31-32H,3-9,11H2,1-2H3,(H,25,26,30)/t14-,17-,18-,22-/m1/s1
InChIKeyJWKOMVYMSCGQMK-SAJUPQAESA-N
XLogP1.02
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide?
The IUPAC name of N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide (CID 10718787) is N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide.
What is the SMILES notation for N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide?
The canonical SMILES for N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide is CCCCCCCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide?
The InChIKey is JWKOMVYMSCGQMK-SAJUPQAESA-N. The full InChI is InChI=1S/C22H32N6O5/c1-3-4-5-6-7-8-9-15(30)25-19-13-10-28(22-18(32)17(31)14(11-29)33-22)21-16(13)20(23-12-24-21)27(2)26-19/h10,12,14,17-18,22,29,31-32H,3-9,11H2,1-2H3,(H,25,26,30)/t14-,17-,18-,22-/m1/s1.
What are the key properties of N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide?
N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide has a molecular weight of 460.54 g/mol, XLogP of 1.02, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide is sourced from PubChem (CID 10718787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).