N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide

C22H28N4O3 — CID 164699844

IUPACN-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide
SMILESC[C@]1(O)CC2(CCN(c3nccc4ncccc34)CC2)OC[C@@H]1NC(=O)C1CC1
InChIInChI=1S/C22H28N4O3/c1-21(28)14-22(29-13-18(21)25-20(27)15-4-5-15)7-11-26(12-8-22)19-16-3-2-9-23-17(16)6-10-24-19/h2-3,6,9-10,15,18,28H,4-5,7-8,11-14H2,1H3,(H,25,27)/t18-,21-/m0/s1
InChIKeyLHCPNBHMCIHBAL-RXVVDRJESA-N
MW396.49 g/mol
LogP2.03
Rot. Bonds3

About N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide

N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide (PubChem CID 164699844) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide
PubChem CID164699844
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide
SMILESC[C@]1(O)CC2(CCN(c3nccc4ncccc34)CC2)OC[C@@H]1NC(=O)C1CC1
InChIInChI=1S/C22H28N4O3/c1-21(28)14-22(29-13-18(21)25-20(27)15-4-5-15)7-11-26(12-8-22)19-16-3-2-9-23-17(16)6-10-24-19/h2-3,6,9-10,15,18,28H,4-5,7-8,11-14H2,1H3,(H,25,27)/t18-,21-/m0/s1
InChIKeyLHCPNBHMCIHBAL-RXVVDRJESA-N
XLogP2.03
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide (CID 164699844) is N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide is C[C@]1(O)CC2(CCN(c3nccc4ncccc34)CC2)OC[C@@H]1NC(=O)C1CC1.
What is the InChIKey of N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide?
The InChIKey is LHCPNBHMCIHBAL-RXVVDRJESA-N. The full InChI is InChI=1S/C22H28N4O3/c1-21(28)14-22(29-13-18(21)25-20(27)15-4-5-15)7-11-26(12-8-22)19-16-3-2-9-23-17(16)6-10-24-19/h2-3,6,9-10,15,18,28H,4-5,7-8,11-14H2,1H3,(H,25,27)/t18-,21-/m0/s1.
What are the key properties of N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide?
N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 164699844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).